3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid

C28H22F4N2O2S — CID 126503150

IUPAC3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIInChI=1S/C28H22F4N2O2S/c1-15-11-16(5-10-22(15)30)20-3-2-4-25-26(20)34(19-8-6-18(29)7-9-19)28(33-25)37-14-21-23(31)12-17(27(35)36)13-24(21)32/h5-13,20H,2-4,14H2,1H3,(H,35,36)
InChIKeyHEJSLPMBULPDSU-UHFFFAOYSA-N
MW526.56 g/mol
LogP7.20
Rot. Bonds6

About 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid

3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 126503150) has the molecular formula C28H22F4N2O2S and a molecular weight of 526.56 g/mol. Its IUPAC name is 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID126503150
Molecular FormulaC28H22F4N2O2S
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIInChI=1S/C28H22F4N2O2S/c1-15-11-16(5-10-22(15)30)20-3-2-4-25-26(20)34(19-8-6-18(29)7-9-19)28(33-25)37-14-21-23(31)12-17(27(35)36)13-24(21)32/h5-13,20H,2-4,14H2,1H3,(H,35,36)
InChIKeyHEJSLPMBULPDSU-UHFFFAOYSA-N
XLogP7.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid (CID 126503150) is 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid is Cc1cc(C2CCCc3nc(SCc4c(F)cc(C(=O)O)cc4F)n(-c4ccc(F)cc4)c32)ccc1F.
What is the InChIKey of 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is HEJSLPMBULPDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O2S/c1-15-11-16(5-10-22(15)30)20-3-2-4-25-26(20)34(19-8-6-18(29)7-9-19)28(33-25)37-14-21-23(31)12-17(27(35)36)13-24(21)32/h5-13,20H,2-4,14H2,1H3,(H,35,36).
What are the key properties of 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid?
3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 526.56 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 126503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).