ISDA: 9QBU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I5L

IUPAC Name: 1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CCN[C@H](C(=O)N2CC3(CCC3)C2)C1

InChI: InChI=1S/C19H25N3O2/c23-17(11-15-5-2-1-3-6-15)21-10-9-20-16(12-21)18(24)22-13-19(14-22)7-4-8-19/h1-3,5-6,16,20H,4,7-14H2/t16-/m0/s1

InChI Key: QJDBECUUEPQSFH-INIZCTEOSA-N

Physiochemical Descriptor:

Formula: C23 H28 F3 N3 O3

Molecular weight: 451.482

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H28F3N3O3/c1-2-19(30)29-11-10-27(13-18(29)21(32)28-14-22(15-28)8-3-9-22)20(31)12-16-4-6-17(7-5-16)23(24,25)26/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	YBJGCZMOFCWVJX-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	CCC(=O)N1CCN(C[CH]1C(=O)N2CC3(CCC3)C2)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(C[C@H]1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1C(=O)N2CC3(C2)CCC3)C(=O)Cc4ccc(cc4)C(F)(F)F