2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

C30H29F3N2OS — CID 126503160

IUPAC2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
SMILESCOc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C)cc4F)n(-c4ccc(F)cc4)c32)cc1C
InChIInChI=1S/C30H29F3N2OS/c1-18-14-24(32)23(25(33)15-18)17-37-29-34-26-6-5-13-30(3,20-7-12-27(36-4)19(2)16-20)28(26)35(29)22-10-8-21(31)9-11-22/h7-12,14-16H,5-6,13,17H2,1-4H3
InChIKeyWLBDRKRYLACWNS-UHFFFAOYSA-N
MW522.64 g/mol
LogP7.85
Rot. Bonds6

About 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole

2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (PubChem CID 126503160) has the molecular formula C30H29F3N2OS and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
PubChem CID126503160
Molecular FormulaC30H29F3N2OS
Molecular Weight522.64 g/mol
Exact Mass522.20
IUPAC Name2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
SMILESCOc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C)cc4F)n(-c4ccc(F)cc4)c32)cc1C
InChIInChI=1S/C30H29F3N2OS/c1-18-14-24(32)23(25(33)15-18)17-37-29-34-26-6-5-13-30(3,20-7-12-27(36-4)19(2)16-20)28(26)35(29)22-10-8-21(31)9-11-22/h7-12,14-16H,5-6,13,17H2,1-4H3
InChIKeyWLBDRKRYLACWNS-UHFFFAOYSA-N
XLogP7.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
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-difluorobenzoic acid
CID 126503257
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
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
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
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
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-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide
CID 126503162
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-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-(fluoromethyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464749
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The IUPAC name of 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole (CID 126503160) is 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole.
What is the SMILES notation for 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The canonical SMILES for 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(C)cc4F)n(-c4ccc(F)cc4)c32)cc1C.
What is the InChIKey of 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
The InChIKey is WLBDRKRYLACWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2OS/c1-18-14-24(32)23(25(33)15-18)17-37-29-34-26-6-5-13-30(3,20-7-12-27(36-4)19(2)16-20)28(26)35(29)22-10-8-21(31)9-11-22/h7-12,14-16H,5-6,13,17H2,1-4H3.
What are the key properties of 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole?
2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole has a molecular weight of 522.64 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole is sourced from PubChem (CID 126503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).