2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid

C24H19ClF3N3O7 — CID 67104836

About 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 67104836) has the molecular formula C24H19ClF3N3O7 and a molecular weight of 553.88 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 67104836
• Molecular Formula: C24H19ClF3N3O7
• Molecular Weight: 553.88 g/mol
• Exact Mass: 553.09
• IUPAC Name: 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2cccc(C(F)(F)F)c2)c(O)n(Cc2ccccc2Cl)c1=O
• InChI: InChI=1S/C24H19ClF3N3O7/c25-15-7-2-1-5-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-4-3-6-14(8-12)24(26,27)28/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33)
• InChIKey: YKALJYXDAIHBTQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 157.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.88
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid (CID 67104836) is 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(C(=O)NCc2cccc(C(F)(F)F)c2)c(O)n(Cc2ccccc2Cl)c1=O.

What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is YKALJYXDAIHBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O7/c25-15-7-2-1-5-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-4-3-6-14(8-12)24(26,27)28/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33).

What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 553.88 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67104836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).