sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

C22H24F3N4NaO5 — CID 139931985

About sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 139931985) has the molecular formula C22H24F3N4NaO5 and a molecular weight of 504.44 g/mol. Its IUPAC name is sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
• PubChem CID: 139931985
• Molecular Formula: C22H24F3N4NaO5
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.16
• IUPAC Name: sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2cccc(OC(F)(F)F)c2)c1.[Na+]
• InChI: InChI=1S/C22H25F3N4O5.Na/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25;/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33);/q;+1/p-1
• InChIKey: ZYKIJKKNGYNQTG-UHFFFAOYSA-M
• XLogP: -1.40
• TPSA: 132.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?

The IUPAC name of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 139931985) is sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

What is the SMILES notation for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?

The canonical SMILES for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2cccc(OC(F)(F)F)c2)c1.[Na+].

What is the InChIKey of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?

The InChIKey is ZYKIJKKNGYNQTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25F3N4O5.Na/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25;/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33);/q;+1/p-1.

What are the key properties of sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?

sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 504.44 g/mol, XLogP of -1.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 139931985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).