3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

C24H22F3N3O6 — CID 175002538

About 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 175002538) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• PubChem CID: 175002538
• Molecular Formula: C24H22F3N3O6
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• SMILES: CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)C1=O
• InChI: InChI=1S/C24H22F3N3O6/c1-13-12-30(2)22(34)20(21(13)33)29-23(35)28-18(11-19(31)32)16-7-3-5-14(9-16)15-6-4-8-17(10-15)36-24(25,26)27/h3-10,12,18,20H,11H2,1-2H3,(H,31,32)(H2,28,29,35)
• InChIKey: LFCQXPGUCKZFQD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 175002538) is 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is CC1=CN(C)C(=O)C(NC(=O)NC(CC(=O)O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)C1=O.

What is the InChIKey of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The InChIKey is LFCQXPGUCKZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-13-12-30(2)22(34)20(21(13)33)29-23(35)28-18(11-19(31)32)16-7-3-5-14(9-16)15-6-4-8-17(10-15)36-24(25,26)27/h3-10,12,18,20H,11H2,1-2H3,(H,31,32)(H2,28,29,35).

What are the key properties of 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 505.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,5-dimethyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 175002538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).