3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

C24H22F3N3O7 — CID 175562795

About 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid

3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (PubChem CID 175562795) has the molecular formula C24H22F3N3O7 and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
• PubChem CID: 175562795
• Molecular Formula: C24H22F3N3O7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid
• SMILES: COc1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1-c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H22F3N3O7/c1-29-11-9-18(31)21(22(29)34)30(23(35)28-10-8-20(32)33)15-6-7-19(36-2)17(13-15)14-4-3-5-16(12-14)37-24(25,26)27/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,28,35)(H,32,33)/t21-/m0/s1
• InChIKey: JQECNJSQWYQQMV-NRFANRHFSA-N
• XLogP: 3.17
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?

The IUPAC name of 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid (CID 175562795) is 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?

The canonical SMILES for 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is COc1ccc(N(C(=O)NCCC(=O)O)[C@H]2C(=O)C=CN(C)C2=O)cc1-c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?

The InChIKey is JQECNJSQWYQQMV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22F3N3O7/c1-29-11-9-18(31)21(22(29)34)30(23(35)28-10-8-20(32)33)15-6-7-19(36-2)17(13-15)14-4-3-5-16(12-14)37-24(25,26)27/h3-7,9,11-13,21H,8,10H2,1-2H3,(H,28,35)(H,32,33)/t21-/m0/s1.

What are the key properties of 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid?

3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid has a molecular weight of 521.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]-[(3S)-1-methyl-2,4-dioxo-3-pyridinyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 175562795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).