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

C31H27ClF3N5S — CID 159674296

IUPAC7-(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
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(CCC5=NN=NC5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C31H27ClF3N5S/c1-18-13-20(6-12-26(18)32)24-3-2-4-29-30(24)40(23-10-7-21(33)8-11-23)31(37-29)41-17-25-27(34)14-19(15-28(25)35)5-9-22-16-36-39-38-22/h6-8,10-15,24H,2-5,9,16-17H2,1H3
InChIKeyMUJYYQRIEGIIHO-UHFFFAOYSA-N
MW594.11 g/mol
LogP8.77
Rot. Bonds8

About 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

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 (PubChem CID 159674296) has the molecular formula C31H27ClF3N5S and a molecular weight of 594.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID159674296
Molecular FormulaC31H27ClF3N5S
Molecular Weight594.11 g/mol
Exact Mass593.16
IUPAC Name7-(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
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(CCC5=NN=NC5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C31H27ClF3N5S/c1-18-13-20(6-12-26(18)32)24-3-2-4-29-30(24)40(23-10-7-21(33)8-11-23)31(37-29)41-17-25-27(34)14-19(15-28(25)35)5-9-22-16-36-39-38-22/h6-8,10-15,24H,2-5,9,16-17H2,1H3
InChIKeyMUJYYQRIEGIIHO-UHFFFAOYSA-N
XLogP8.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503233
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
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
3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
CID 126503150
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
4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
CID 118464736
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
2-[3-[4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-1-cyanoguanidine;hydrochloride
CID 126505880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2CCCc3nc(SCc4c(F)cc(CCC5=NN=NC5)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is MUJYYQRIEGIIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5S/c1-18-13-20(6-12-26(18)32)24-3-2-4-29-30(24)40(23-10-7-21(33)8-11-23)31(37-29)41-17-25-27(34)14-19(15-28(25)35)5-9-22-16-36-39-38-22/h6-8,10-15,24H,2-5,9,16-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 594.11 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 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-[2-(4H-triazol-5-yl)ethyl]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 159674296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).