(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

C29H27ClF2N2O2S — CID 118464813

IUPAC(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
SMILESCOc1ccc([C@@]2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C29H27ClF2N2O2S/c1-29(18-9-14-25(35-2)26(16-18)36-3)15-5-8-24-27(29)34(20-12-10-19(31)11-13-20)28(33-24)37-17-21-22(30)6-4-7-23(21)32/h4,6-7,9-14,16H,5,8,15,17H2,1-3H3/t29-/m1/s1
InChIKeyWLRUTEXWGKJCMI-GDLZYMKVSA-N
MW541.06 g/mol
LogP7.76
Rot. Bonds7

About (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (PubChem CID 118464813) has the molecular formula C29H27ClF2N2O2S and a molecular weight of 541.06 g/mol. Its IUPAC name is (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.

Molecular Properties

Compound Name(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
PubChem CID118464813
Molecular FormulaC29H27ClF2N2O2S
Molecular Weight541.06 g/mol
Exact Mass540.14
IUPAC Name(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
SMILESCOc1ccc([C@@]2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C29H27ClF2N2O2S/c1-29(18-9-14-25(35-2)26(16-18)36-3)15-5-8-24-27(29)34(20-12-10-19(31)11-13-20)28(33-24)37-17-21-22(30)6-4-7-23(21)32/h4,6-7,9-14,16H,5,8,15,17H2,1-3H3/t29-/m1/s1
InChIKeyWLRUTEXWGKJCMI-GDLZYMKVSA-N
XLogP7.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-(fluoromethyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464749
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464746
2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503160
4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenol
CID 126503256
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[3,5-difluoro-4-[[1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanol;2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;2-[[1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 157260021
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
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
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
(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-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-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66740637

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The IUPAC name of (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (CID 118464813) is (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.
What is the SMILES notation for (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The canonical SMILES for (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is COc1ccc([C@@]2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)cc1OC.
What is the InChIKey of (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The InChIKey is WLRUTEXWGKJCMI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClF2N2O2S/c1-29(18-9-14-25(35-2)26(16-18)36-3)15-5-8-24-27(29)34(20-12-10-19(31)11-13-20)28(33-24)37-17-21-22(30)6-4-7-23(21)32/h4,6-7,9-14,16H,5,8,15,17H2,1-3H3/t29-/m1/s1.
What are the key properties of (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole has a molecular weight of 541.06 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is sourced from PubChem (CID 118464813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).