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

C30H25ClF6N2O3S — CID 160564386

IUPAC4-[[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
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24ClF3N2OS.C2HF3O2/c1-16-12-17(5-10-22(16)29)28(2)11-3-4-25-26(28)34(19-8-6-18(30)7-9-19)27(33-25)36-15-21-23(31)13-20(35)14-24(21)32;3-2(4,5)1(6)7/h5-10,12-14,35H,3-4,11,15H2,1-2H3;(H,6,7)
InChIKeyKFAKSIGXCWHCOV-UHFFFAOYSA-N
MW643.05 g/mol
LogP8.52
Rot. Bonds5

About 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

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 (PubChem CID 160564386) has the molecular formula C30H25ClF6N2O3S and a molecular weight of 643.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID160564386
Molecular FormulaC30H25ClF6N2O3S
Molecular Weight643.05 g/mol
Exact Mass642.12
IUPAC Name4-[[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
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24ClF3N2OS.C2HF3O2/c1-16-12-17(5-10-22(16)29)28(2)11-3-4-25-26(28)34(19-8-6-18(30)7-9-19)27(33-25)36-15-21-23(31)13-20(35)14-24(21)32;3-2(4,5)1(6)7/h5-10,12-14,35H,3-4,11,15H2,1-2H3;(H,6,7)
InChIKeyKFAKSIGXCWHCOV-UHFFFAOYSA-N
XLogP8.52
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 126503160
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
7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-4-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;7-(4-chloro-3-methylphenyl)-2-[[2,6-difluoro-4-(3H-1,2,4-triazol-5-yl)phenyl]methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;1-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]ethanone;1-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-4-hydroxybutan-1-one
CID 160718957
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
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
7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;7-(4-chloro-3-methylphenyl)-2-[(2,6-difluoro-3-propoxyphenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole;4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N,N-dimethylbenzamide;[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]-morpholin-4-ylmethanone
CID 161204544
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2(C)CCCc3nc(SCc4c(F)cc(O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KFAKSIGXCWHCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2OS.C2HF3O2/c1-16-12-17(5-10-22(16)29)28(2)11-3-4-25-26(28)34(19-8-6-18(30)7-9-19)27(33-25)36-15-21-23(31)13-20(35)14-24(21)32;3-2(4,5)1(6)7/h5-10,12-14,35H,3-4,11,15H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 643.05 g/mol, XLogP of 8.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160564386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).