1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one

C30H31FN2O3S — CID 167536451

IUPAC1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC
InChIInChI=1S/C30H31FN2O3S/c1-4-26(34)22-16-24-25(17-28(22)36-3)33(30(32-24)21-10-5-6-11-23(21)31)20-9-7-8-19(14-20)15-27(35)29-13-12-18(2)37-29/h5-6,10-13,16-17,19-20H,4,7-9,14-15H2,1-3H3/t19-,20+/m1/s1
InChIKeyWXYWPJLGDCLQKI-UXHICEINSA-N
MW518.65 g/mol
LogP7.82
Rot. Bonds8

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

1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (PubChem CID 167536451) has the molecular formula C30H31FN2O3S and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
PubChem CID167536451
Molecular FormulaC30H31FN2O3S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC
InChIInChI=1S/C30H31FN2O3S/c1-4-26(34)22-16-24-25(17-28(22)36-3)33(30(32-24)21-10-5-6-11-23(21)31)20-9-7-8-19(14-20)15-27(35)29-13-12-18(2)37-29/h5-6,10-13,16-17,19-20H,4,7-9,14-15H2,1-3H3/t19-,20+/m1/s1
InChIKeyWXYWPJLGDCLQKI-UXHICEINSA-N
XLogP7.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118311054
(+-) 6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazole-5-carboxamide
CID 118311101
methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 118318365
US10179123, Example 2-19-1
CID 124187957
US10179123, Example 2-19
CID 124187958
US10179123, Example 2-45-2
CID 124188366
US10179123, Example 2-45
CID 124188369
methyl 6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 146011548
6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 146011552
6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxamide
CID 146011553
[4-(2,4-Difluoro-phenylamino)-phenyl]-(6-methoxy-2-methyl-3H-benzoimidazol-5-yl)-methanone
CID 44346322
N-(3-methoxyphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 127052211

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one (CID 167536451) is 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1OC.
What is the InChIKey of 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
The InChIKey is WXYWPJLGDCLQKI-UXHICEINSA-N. The full InChI is InChI=1S/C30H31FN2O3S/c1-4-26(34)22-16-24-25(17-28(22)36-3)33(30(32-24)21-10-5-6-11-23(21)31)20-9-7-8-19(14-20)15-27(35)29-13-12-18(2)37-29/h5-6,10-13,16-17,19-20H,4,7-9,14-15H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one?
1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one has a molecular weight of 518.65 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-6-methoxy-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167536451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).