ISDA: 9RR2

A1JIN
SCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JIN

IUPAC Name: (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-1-piperidin-1-yl-ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C([C@@H](S[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)C1CCCCC1)N1CCCCC1

InChI: InChI=1S/C26H36N4O2S/c31-26(29-15-8-3-9-16-29)25(21-12-6-2-7-13-21)33-24-18-22(14-17-32-24)30-19-23(27-28-30)20-10-4-1-5-11-20/h1,4-5,10-11,19,21-22,24-25H,2-3,6-9,12-18H2/t22-,24-,25-/m0/s1

InChI Key: RSPWPCOTQLWRFW-HVCNVCAESA-N

Physiochemical Descriptor:

Formula: C27 H33 F5 N4 O6 S

Molecular weight: 636.631

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-1-piperidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H33F5N4O6S/c28-15-10-14(11-16(29)19(15)30)17-12-36(34-33-17)20-21(38)18(13-37)42-25(22(20)39)43-23(24(40)35-8-2-1-3-9-35)26(41)4-6-27(31,32)7-5-26/h10-12,18,20-23,25,37-39,41H,1-9,13H2/t18-,20+,21+,22-,23-,25+/m1/s1
InChIKey	InChI	1.06	JWYBTTCOWUXLOR-ITUFKFQMSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@@H](S[C@H](C(=O)N2CCCCC2)C3(O)CCC(F)(F)CC3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES	CACTVS	3.385	OC[CH]1O[CH](S[CH](C(=O)N2CCCCC2)C3(O)CCC(F)(F)CC3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H](C(=O)N4CCCCC4)C5(CCC(CC5)(F)F)O)CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)SC(C(=O)N4CCCCC4)C5(CCC(CC5)(F)F)O)CO)O

Chemical Database Mapping

Database	Reference ID
PubChem	156069686

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