sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate

C24H21F3N3NaO7 — CID 175930016

About sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate

sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 175930016) has the molecular formula C24H21F3N3NaO7 and a molecular weight of 543.43 g/mol. Its IUPAC name is sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 175930016
• Molecular Formula: C24H21F3N3NaO7
• Molecular Weight: 543.43 g/mol
• Exact Mass: 543.12
• IUPAC Name: sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: COc1cc(-c2cccc(OC(F)(F)F)c2)cc([C@H](CC(=O)[O-])NC(=O)NC2C(=O)C=CN(C)C2=O)c1.[Na+]
• InChI: InChI=1S/C24H22F3N3O7.Na/c1-30-7-6-19(31)21(22(30)34)29-23(35)28-18(12-20(32)33)15-8-14(10-17(11-15)36-2)13-4-3-5-16(9-13)37-24(25,26)27;/h3-11,18,21H,12H2,1-2H3,(H,32,33)(H2,28,29,35);/q;+1/p-1/t18-,21?;/m0./s1
• InChIKey: HOMBAHWQTRHRAJ-YKIRIDQTSA-M
• XLogP: -1.33
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?

The IUPAC name of sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate (CID 175930016) is sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate.

What is the SMILES notation for sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?

The canonical SMILES for sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate is COc1cc(-c2cccc(OC(F)(F)F)c2)cc([C@H](CC(=O)[O-])NC(=O)NC2C(=O)C=CN(C)C2=O)c1.[Na+].

What is the InChIKey of sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?

The InChIKey is HOMBAHWQTRHRAJ-YKIRIDQTSA-M. The full InChI is InChI=1S/C24H22F3N3O7.Na/c1-30-7-6-19(31)21(22(30)34)29-23(35)28-18(12-20(32)33)15-8-14(10-17(11-15)36-2)13-4-3-5-16(9-13)37-24(25,26)27;/h3-11,18,21H,12H2,1-2H3,(H,32,33)(H2,28,29,35);/q;+1/p-1/t18-,21?;/m0./s1.

What are the key properties of sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate?

sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 543.43 g/mol, XLogP of -1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3S)-3-[3-methoxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-[(1-methyl-2,4-dioxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 175930016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).