4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

C27H22F4N2O4S2 — CID 66740384

IUPAC4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F4N2O4S2/c1-27(2,16-4-7-18(8-5-16)39(3,36)37)24-13-32-26(33(24)17-6-9-20(28)23(31)12-17)38-14-19-21(29)10-15(25(34)35)11-22(19)30/h4-13H,14H2,1-3H3,(H,34,35)
InChIKeyPLNXQJZITSTREH-UHFFFAOYSA-N
MW578.61 g/mol
LogP6.15
Rot. Bonds8

About 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid

4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (PubChem CID 66740384) has the molecular formula C27H22F4N2O4S2 and a molecular weight of 578.61 g/mol. Its IUPAC name is 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
PubChem CID66740384
Molecular FormulaC27H22F4N2O4S2
Molecular Weight578.61 g/mol
Exact Mass578.10
IUPAC Name4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid
SMILESCC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C27H22F4N2O4S2/c1-27(2,16-4-7-18(8-5-16)39(3,36)37)24-13-32-26(33(24)17-6-9-20(28)23(31)12-17)38-14-19-21(29)10-15(25(34)35)11-22(19)30/h4-13H,14H2,1-3H3,(H,34,35)
InChIKeyPLNXQJZITSTREH-UHFFFAOYSA-N
XLogP6.15
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic 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 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid (CID 66740384) is 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is CC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
The InChIKey is PLNXQJZITSTREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O4S2/c1-27(2,16-4-7-18(8-5-16)39(3,36)37)24-13-32-26(33(24)17-6-9-20(28)23(31)12-17)38-14-19-21(29)10-15(25(34)35)11-22(19)30/h4-13H,14H2,1-3H3,(H,34,35).
What are the key properties of 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid?
4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid has a molecular weight of 578.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-difluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 66740384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).