4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid

C28H27F3N2O6S — CID 11851563

About 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid

4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid (PubChem CID 11851563) has the molecular formula C28H27F3N2O6S and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid
• PubChem CID: 11851563
• Molecular Formula: C28H27F3N2O6S
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.15
• IUPAC Name: 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid
• SMILES: Cc1c(CCCC(=O)O)cc(C(=O)NCc2ccc(S(=O)(=O)C3CC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N2O6S/c1-17-19(4-2-7-25(34)35)14-24(27(37)33(17)21-6-3-5-20(15-21)28(29,30)31)26(36)32-16-18-8-10-22(11-9-18)40(38,39)23-12-13-23/h3,5-6,8-11,14-15,23H,2,4,7,12-13,16H2,1H3,(H,32,36)(H,34,35)
• InChIKey: CDJHBOMTFYLHAX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 122.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid?

The IUPAC name of 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid (CID 11851563) is 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid.

What is the SMILES notation for 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid?

The canonical SMILES for 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid is Cc1c(CCCC(=O)O)cc(C(=O)NCc2ccc(S(=O)(=O)C3CC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid?

The InChIKey is CDJHBOMTFYLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6S/c1-17-19(4-2-7-25(34)35)14-24(27(37)33(17)21-6-3-5-20(15-21)28(29,30)31)26(36)32-16-18-8-10-22(11-9-18)40(38,39)23-12-13-23/h3,5-6,8-11,14-15,23H,2,4,7,12-13,16H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid?

4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid has a molecular weight of 576.59 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-cyclopropylsulfonylphenyl)methylcarbamoyl]-2-methyl-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 11851563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).