5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid

C27H25F3N2O5S — CID 118054607

IUPAC5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H25F3N2O5S/c1-38(36,37)20-9-6-17(7-10-20)19-8-11-24(22(16-19)25(33)34)31-26(35)32-14-12-18(13-15-32)21-4-2-3-5-23(21)27(28,29)30/h2-11,16,18H,12-15H2,1H3,(H,31,35)(H,33,34)
InChIKeyOWBCJLMHAFZHEL-UHFFFAOYSA-N
MW546.57 g/mol
LogP5.89
Rot. Bonds5

About 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid

5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 118054607) has the molecular formula C27H25F3N2O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
PubChem CID118054607
Molecular FormulaC27H25F3N2O5S
Molecular Weight546.57 g/mol
Exact Mass546.14
IUPAC Name5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H25F3N2O5S/c1-38(36,37)20-9-6-17(7-10-20)19-8-11-24(22(16-19)25(33)34)31-26(35)32-14-12-18(13-15-32)21-4-2-3-5-23(21)27(28,29)30/h2-11,16,18H,12-15H2,1H3,(H,31,35)(H,33,34)
InChIKeyOWBCJLMHAFZHEL-UHFFFAOYSA-N
XLogP5.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid (CID 118054607) is 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is OWBCJLMHAFZHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5S/c1-38(36,37)20-9-6-17(7-10-20)19-8-11-24(22(16-19)25(33)34)31-26(35)32-14-12-18(13-15-32)21-4-2-3-5-23(21)27(28,29)30/h2-11,16,18H,12-15H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid?
5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 546.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118054607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).