sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid

C24H23F3N3NaO5 — CID 175033110

About sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid

sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid (PubChem CID 175033110) has the molecular formula C24H23F3N3NaO5 and a molecular weight of 513.45 g/mol. Its IUPAC name is sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
• PubChem CID: 175033110
• Molecular Formula: C24H23F3N3NaO5
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.15
• IUPAC Name: sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
• SMILES: CN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(Cc3ccccc3C(F)(F)F)c2)C1=O.[H-].[Na+]
• InChI: InChI=1S/C24H22F3N3O5.Na.H/c1-30-10-9-19(31)21(22(30)34)29-23(35)28-18(13-20(32)33)16-7-4-5-14(12-16)11-15-6-2-3-8-17(15)24(25,26)27;;/h2-10,12,18,21H,11,13H2,1H3,(H,32,33)(H2,28,29,35);;/q;+1;-1/t18-,21?;;/m0../s1
• InChIKey: IAUJIAUYLLXFHM-SANRYGKWSA-N
• XLogP: 0.15
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The IUPAC name of sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid (CID 175033110) is sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid.

What is the SMILES notation for sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The canonical SMILES for sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid is CN1C=CC(=O)C(NC(=O)N[C@@H](CC(=O)O)c2cccc(Cc3ccccc3C(F)(F)F)c2)C1=O.[H-].[Na+].

What is the InChIKey of sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

The InChIKey is IAUJIAUYLLXFHM-SANRYGKWSA-N. The full InChI is InChI=1S/C24H22F3N3O5.Na.H/c1-30-10-9-19(31)21(22(30)34)29-23(35)28-18(13-20(32)33)16-7-4-5-14(12-16)11-15-6-2-3-8-17(15)24(25,26)27;;/h2-10,12,18,21H,11,13H2,1H3,(H,32,33)(H2,28,29,35);;/q;+1;-1/t18-,21?;;/m0../s1.

What are the key properties of sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid?

sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid has a molecular weight of 513.45 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(3S)-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]-3-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 175033110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).