7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole

C26H21ClF3N3S — CID 126503233

IUPAC7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C26H21ClF3N3S/c1-15-11-16(5-10-21(15)27)19-3-2-4-24-25(19)33(18-8-6-17(28)7-9-18)26(32-24)34-14-20-22(29)12-31-13-23(20)30/h5-13,19H,2-4,14H2,1H3
InChIKeyKRSGQKZITKUICI-UHFFFAOYSA-N
MW499.99 g/mol
LogP7.41
Rot. Bonds5

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

7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 126503233) has the molecular formula C26H21ClF3N3S and a molecular weight of 499.99 g/mol. Its IUPAC name is 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID126503233
Molecular FormulaC26H21ClF3N3S
Molecular Weight499.99 g/mol
Exact Mass499.11
IUPAC Name7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIInChI=1S/C26H21ClF3N3S/c1-15-11-16(5-10-21(15)27)19-3-2-4-24-25(19)33(18-8-6-17(28)7-9-18)26(32-24)34-14-20-22(29)12-31-13-23(20)30/h5-13,19H,2-4,14H2,1H3
InChIKeyKRSGQKZITKUICI-UHFFFAOYSA-N
XLogP7.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[[2,6-difluoro-4-[2-(4H-triazol-5-yl)ethyl]phenyl]methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 159674296
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
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
(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-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
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
7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-2-[(3-fluoro-4-pyridinyl)methylsulfanyl]-4,5,6,7-tetrahydrobenzimidazole;2,2,2-trifluoroacetic acid
CID 126505250

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole (CID 126503233) is 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is Cc1cc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.
What is the InChIKey of 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is KRSGQKZITKUICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3S/c1-15-11-16(5-10-21(15)27)19-3-2-4-24-25(19)33(18-8-6-17(28)7-9-18)26(32-24)34-14-20-22(29)12-31-13-23(20)30/h5-13,19H,2-4,14H2,1H3.
What are the key properties of 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?
7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 499.99 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-methylphenyl)-2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 126503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).