4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

C29H24ClF3N2O2S — CID 126503257

IUPAC4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C29H24ClF3N2O2S/c1-16-12-18(5-10-22(16)30)29(2)11-3-4-25-26(29)35(20-8-6-19(31)7-9-20)28(34-25)38-15-21-23(32)13-17(27(36)37)14-24(21)33/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,36,37)
InChIKeyRGWZCDAYOHVRPD-UHFFFAOYSA-N
MW557.04 g/mol
LogP7.88
Rot. Bonds6

About 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (PubChem CID 126503257) has the molecular formula C29H24ClF3N2O2S and a molecular weight of 557.04 g/mol. Its IUPAC name is 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
PubChem CID126503257
Molecular FormulaC29H24ClF3N2O2S
Molecular Weight557.04 g/mol
Exact Mass556.12
IUPAC Name4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C29H24ClF3N2O2S/c1-16-12-18(5-10-22(16)30)29(2)11-3-4-25-26(29)35(20-8-6-19(31)7-9-20)28(34-25)38-15-21-23(32)13-17(27(36)37)14-24(21)33/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,36,37)
InChIKeyRGWZCDAYOHVRPD-UHFFFAOYSA-N
XLogP7.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.04
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid with MolForge

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Related Compounds

4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenol;2,2,2-trifluoroacetic acid
CID 160564386
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenol
CID 126503256
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide
CID 126503162
2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine
CID 126503147
7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(3H-1,2,4-triazol-5-yl)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;1-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]ethanone;1-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-4-hydroxybutan-1-one
CID 160718957
2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503160
7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-3-propoxyphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N,N-dimethylbenzamide;[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-morpholin-4-ylmethanone
CID 161204544
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-3-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503269
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 126505806
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
CID 126503191
3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
CID 126503150

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (CID 126503257) is 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is Cc1cc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.
What is the InChIKey of 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The InChIKey is RGWZCDAYOHVRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N2O2S/c1-16-12-18(5-10-22(16)30)29(2)11-3-4-25-26(29)35(20-8-6-19(31)7-9-20)28(34-25)38-15-21-23(32)13-17(27(36)37)14-24(21)33/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,36,37).
What are the key properties of 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid has a molecular weight of 557.04 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 126503257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).