4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one

C31H28ClF3N2OS — CID 126503111

IUPAC4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one
SMILESCC(=O)CCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(C)c2)CCC3)c(F)c1
InChIInChI=1S/C31H28ClF3N2OS/c1-18-14-21(8-13-26(18)32)24-4-3-5-29-30(24)37(23-11-9-22(33)10-12-23)31(36-29)39-17-25-27(34)15-20(16-28(25)35)7-6-19(2)38/h8-16,24H,3-7,17H2,1-2H3
InChIKeyPJXQFESRQNVIKE-UHFFFAOYSA-N
MW569.09 g/mol
LogP8.53
Rot. Bonds8

About 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one

4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one (PubChem CID 126503111) has the molecular formula C31H28ClF3N2OS and a molecular weight of 569.09 g/mol. Its IUPAC name is 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one
PubChem CID126503111
Molecular FormulaC31H28ClF3N2OS
Molecular Weight569.09 g/mol
Exact Mass568.16
IUPAC Name4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one
SMILESCC(=O)CCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(C)c2)CCC3)c(F)c1
InChIInChI=1S/C31H28ClF3N2OS/c1-18-14-21(8-13-26(18)32)24-4-3-5-29-30(24)37(23-11-9-22(33)10-12-23)31(36-29)39-17-25-27(34)15-20(16-28(25)35)7-6-19(2)38/h8-16,24H,3-7,17H2,1-2H3
InChIKeyPJXQFESRQNVIKE-UHFFFAOYSA-N
XLogP8.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.09
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-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

7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503233
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-[2-(4H-triazol-5-yl)ethyl]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 159674296
1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine
CID 126503302
3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
CID 126503150
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 157129848
2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine
CID 126503096
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503139
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
CID 118464736
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 118464637
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methylphenyl)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503090
2-[2-[2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine;hydrochloride
CID 162216534
5-[[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]methyl]-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 126505084

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one?
The IUPAC name of 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one (CID 126503111) is 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one.
What is the SMILES notation for 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one?
The canonical SMILES for 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one is CC(=O)CCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(C)c2)CCC3)c(F)c1.
What is the InChIKey of 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one?
The InChIKey is PJXQFESRQNVIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N2OS/c1-18-14-21(8-13-26(18)32)24-4-3-5-29-30(24)37(23-11-9-22(33)10-12-23)31(36-29)39-17-25-27(34)15-20(16-28(25)35)7-6-19(2)38/h8-16,24H,3-7,17H2,1-2H3.
What are the key properties of 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one?
4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one has a molecular weight of 569.09 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]butan-2-one is sourced from PubChem (CID 126503111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).