ISDA: 6NWT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L7P

IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1

InChI: InChI=1S/C23H25N3/c1-2-4-22(5-3-1)23-8-6-20(7-9-23)18-25-14-16-26(17-15-25)19-21-10-12-24-13-11-21/h1-13H,14-19H2

InChI Key: RGCXISRMTRBNEW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H24 F7 N3 O

Molecular weight: 527.477

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
OpenEye OEToolkits	2.0.7	1,1,1,3,3,3-hexakis(fluoranyl)-2-[3-fluoranyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(C(F)(F)F)(c4cc(F)c(c3ccc(CN1CCN(CC1)Cc2ccncc2)cc3)cc4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2
InChIKey	InChI	1.03	KVHKWAZUPPBMLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
SMILES	CACTVS	3.385	OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CN2CCN(CC2)Cc3ccncc3)c4ccc(cc4F)C(C(F)(F)F)(C(F)(F)F)O

Chemical Database Mapping