7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole

C30H25ClF3N5OS — CID 157129848

IUPAC7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(OCc5cn[nH]n5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C30H25ClF3N5OS/c1-17-11-18(5-10-25(17)31)23-3-2-4-28-29(23)39(21-8-6-19(32)7-9-21)30(36-28)41-16-24-26(33)12-22(13-27(24)34)40-15-20-14-35-38-37-20/h5-14,23H,2-4,15-16H2,1H3,(H,35,37,38)
InChIKeyGDANPPYNTZZYQG-UHFFFAOYSA-N
MW596.08 g/mol
LogP7.71
Rot. Bonds8

About 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole

7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 157129848) has the molecular formula C30H25ClF3N5OS and a molecular weight of 596.08 g/mol. Its IUPAC name is 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID157129848
Molecular FormulaC30H25ClF3N5OS
Molecular Weight596.08 g/mol
Exact Mass595.14
IUPAC Name7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(OCc5cn[nH]n5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C30H25ClF3N5OS/c1-17-11-18(5-10-25(17)31)23-3-2-4-28-29(23)39(21-8-6-19(32)7-9-21)30(36-28)41-16-24-26(33)12-22(13-27(24)34)40-15-20-14-35-38-37-20/h5-14,23H,2-4,15-16H2,1H3,(H,35,37,38)
InChIKeyGDANPPYNTZZYQG-UHFFFAOYSA-N
XLogP7.71
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole with MolForge

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Related Compounds

7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503233
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
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
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
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503139
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
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
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methylphenyl)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503090
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 118464637
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
CID 118464736
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-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole;2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]acetonitrile;5-[2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]ethoxy]-N,N-dimethylpentan-1-amine;2-[2-[2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
CID 160601898

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 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) is 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is Cc1cc(C2CCCc3nc(SCc4c(F)cc(OCc5cn[nH]n5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.
What is the InChIKey of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is GDANPPYNTZZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5OS/c1-17-11-18(5-10-25(17)31)23-3-2-4-28-29(23)39(21-8-6-19(32)7-9-21)30(36-28)41-16-24-26(33)12-22(13-27(24)34)40-15-20-14-35-38-37-20/h5-14,23H,2-4,15-16H2,1H3,(H,35,37,38).
What are the key properties of 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 596.08 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(2H-triazol-4-ylmethoxy)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 157129848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).