ISDA: 11CN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8I

IUPAC Name: 2-[(2P)-2-(2-{(E)-2-[4-(trifluoromethyl)phenyl]ethen-1-yl}-1H-1,3-benzimidazol-5-yl)phenyl]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1nc2cc(-c3ccccc3)ccc2[nH]1)\c1ccccc1

InChI: InChI=1S/C21H16N2/c1-3-7-16(8-4-1)11-14-21-22-19-13-12-18(15-20(19)23-21)17-9-5-2-6-10-17/h1-15H,(H,22,23)/b14-11+

InChI Key: BDXFXIVIUGDTFX-SDNWHVSQSA-N

Physiochemical Descriptor:

Formula: C25 H21 F3 N2 O

Molecular weight: 422.442

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-[(2P)-2-(2-{(E)-2-[4-(trifluoromethyl)phenyl]ethen-1-yl}-1H-1,3-benzimidazol-5-yl)phenyl]propan-2-ol
OpenEye OEToolkits	3.1.0.0	2-[2-[2-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]-1~{H}-benzimidazol-5-yl]phenyl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)c1ccccc1c1cc2nc(/C=C/c3ccc(cc3)C(F)(F)F)[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
InChIKey	InChI	1.06	ORDHXXHTBUZRCN-NTEUORMPSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1ccccc1c2ccc3[nH]c(/C=C/c4ccc(cc4)C(F)(F)F)nc3c2
SMILES	CACTVS	3.385	CC(C)(O)c1ccccc1c2ccc3[nH]c(C=Cc4ccc(cc4)C(F)(F)F)nc3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccccc1c2ccc3c(c2)nc([nH]3)/C=C/c4ccc(cc4)C(F)(F)F)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(c1ccccc1c2ccc3c(c2)nc([nH]3)C=Cc4ccc(cc4)C(F)(F)F)O

Chemical Database Mapping