1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one

C29H28ClFN2O3S — CID 167536449

IUPAC1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cc1OC
InChIInChI=1S/C29H28ClFN2O3S/c1-3-24(34)20-15-22-23(16-26(20)36-2)33(29(32-22)19-9-4-5-10-21(19)31)18-8-6-7-17(13-18)14-25(35)27-11-12-28(30)37-27/h4-5,9-12,15-18H,3,6-8,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyVFPZBUFYSDUNDS-MSOLQXFVSA-N
MW539.07 g/mol
LogP8.16
Rot. Bonds8

About 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one (PubChem CID 167536449) has the molecular formula C29H28ClFN2O3S and a molecular weight of 539.07 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one
PubChem CID167536449
Molecular FormulaC29H28ClFN2O3S
Molecular Weight539.07 g/mol
Exact Mass538.15
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cc1OC
InChIInChI=1S/C29H28ClFN2O3S/c1-3-24(34)20-15-22-23(16-26(20)36-2)33(29(32-22)19-9-4-5-10-21(19)31)18-8-6-7-17(13-18)14-25(35)27-11-12-28(30)37-27/h4-5,9-12,15-18H,3,6-8,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyVFPZBUFYSDUNDS-MSOLQXFVSA-N
XLogP8.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide
CID 71568070
1-Cyclohexyl-2-[2-fluoro-4-[thiophen-2-yl(thiophen-3-yl)methoxy]phenyl]benzimidazole-5-carboxylate
CID 21058164
1-[6-Methoxy-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397726
2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 58562429
2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide
CID 58562436
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88573258
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88573270
2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573388
2-[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 88573403
4-Cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one
CID 90696270
4-Cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one
CID 90938406
2-(2,6-Dichloroanilino)-6-methoxy-1-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 142762175

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one (CID 167536449) is 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(Cl)s4)C3)c2cc1OC.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one?
The InChIKey is VFPZBUFYSDUNDS-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H28ClFN2O3S/c1-3-24(34)20-15-22-23(16-26(20)36-2)33(29(32-22)19-9-4-5-10-21(19)31)18-8-6-7-17(13-18)14-25(35)27-11-12-28(30)37-27/h4-5,9-12,15-18H,3,6-8,13-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one?
1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one has a molecular weight of 539.07 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluorophenyl)-6-methoxybenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167536449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).