3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid

C34H45F3N2O5 — CID 20742232

About 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742232) has the molecular formula C34H45F3N2O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742232
• Molecular Formula: C34H45F3N2O5
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.33
• IUPAC Name: 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: CCCCOc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H45F3N2O5/c1-5-6-19-44-29-16-15-26(21-28(29)34(35,36)37)39-32(43)27(23-11-13-25(14-12-23)33(2,3)4)20-22-7-9-24(10-8-22)31(42)38-18-17-30(40)41/h7-10,15-16,21,23,25,27H,5-6,11-14,17-20H2,1-4H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: YFMKLJXSTWEVGK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742232) is 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid is CCCCOc1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F.

What is the InChIKey of 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is YFMKLJXSTWEVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N2O5/c1-5-6-19-44-29-16-15-26(21-28(29)34(35,36)37)39-32(43)27(23-11-13-25(14-12-23)33(2,3)4)20-22-7-9-24(10-8-22)31(42)38-18-17-30(40)41/h7-10,15-16,21,23,25,27H,5-6,11-14,17-20H2,1-4H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 618.74 g/mol, XLogP of 7.74, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).