2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

C25H22ClF3N2O4 — CID 22382039

About 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid

2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (PubChem CID 22382039) has the molecular formula C25H22ClF3N2O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
• PubChem CID: 22382039
• Molecular Formula: C25H22ClF3N2O4
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
• SMILES: Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)C(=O)O
• InChI: InChI=1S/C25H22ClF3N2O4/c1-13-5-4-6-17(26)21(13)22(32)30-18(24(34)35)12-15-7-9-16(10-8-15)20-14(2)11-19(25(27,28)29)31(3)23(20)33/h4-11,18H,12H2,1-3H3,(H,30,32)(H,34,35)
• InChIKey: CGDRAVDJURFDMP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid (CID 22382039) is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(-c2c(C)cc(C(F)(F)F)n(C)c2=O)cc1)C(=O)O.

What is the InChIKey of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

The InChIKey is CGDRAVDJURFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4/c1-13-5-4-6-17(26)21(13)22(32)30-18(24(34)35)12-15-7-9-16(10-8-15)20-14(2)11-19(25(27,28)29)31(3)23(20)33/h4-11,18H,12H2,1-3H3,(H,30,32)(H,34,35).

What are the key properties of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid?

2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 506.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 22382039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).