3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid

C27H23F3N2O4S2 — CID 66739952

IUPAC3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F3N2O4S2/c1-27(2,17-4-10-20(11-5-17)38(3,35)36)24-14-31-26(32(24)19-8-6-18(28)7-9-19)37-15-21-22(29)12-16(25(33)34)13-23(21)30/h4-14H,15H2,1-3H3,(H,33,34)
InChIKeySDSGLVOBAJECJH-UHFFFAOYSA-N
MW560.62 g/mol
LogP6.01
Rot. Bonds8

About 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid

3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 66739952) has the molecular formula C27H23F3N2O4S2 and a molecular weight of 560.62 g/mol. Its IUPAC name is 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID66739952
Molecular FormulaC27H23F3N2O4S2
Molecular Weight560.62 g/mol
Exact Mass560.11
IUPAC Name3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C27H23F3N2O4S2/c1-27(2,17-4-10-20(11-5-17)38(3,35)36)24-14-31-26(32(24)19-8-6-18(28)7-9-19)37-15-21-22(29)12-16(25(33)34)13-23(21)30/h4-14H,15H2,1-3H3,(H,33,34)
InChIKeySDSGLVOBAJECJH-UHFFFAOYSA-N
XLogP6.01
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid (CID 66739952) is 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid is CC(C)(c1ccc(S(C)(=O)=O)cc1)c1cnc(SCc2c(F)cc(C(=O)O)cc2F)n1-c1ccc(F)cc1.
What is the InChIKey of 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is SDSGLVOBAJECJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4S2/c1-27(2,17-4-10-20(11-5-17)38(3,35)36)24-14-31-26(32(24)19-8-6-18(28)7-9-19)37-15-21-22(29)12-16(25(33)34)13-23(21)30/h4-14H,15H2,1-3H3,(H,33,34).
What are the key properties of 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid?
3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 560.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[1-(4-fluorophenyl)-5-[2-(4-methylsulfonylphenyl)propan-2-yl]imidazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66739952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).