3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide

C36H36ClF3N2O5 — CID 145417707

About 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide

3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide (PubChem CID 145417707) has the molecular formula C36H36ClF3N2O5 and a molecular weight of 669.14 g/mol. Its IUPAC name is 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
• PubChem CID: 145417707
• Molecular Formula: C36H36ClF3N2O5
• Molecular Weight: 669.14 g/mol
• Exact Mass: 668.23
• IUPAC Name: 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2C)cc1.NC=O
• InChI: InChI=1S/C35H33ClF3NO4.CH3NO/c1-3-4-31(24-7-11-27(12-8-24)34(43)40-20-19-32(41)42)33(26-13-16-29(17-14-26)44-35(37,38)39)25-9-5-23(6-10-25)30-18-15-28(36)21-22(30)2;2-1-3/h5-18,21,31,33H,3-4,19-20H2,1-2H3,(H,40,43)(H,41,42);1H,(H2,2,3)
• InChIKey: VJQYAEMKTLEGIL-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.14
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide?

The IUPAC name of 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide (CID 145417707) is 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide.

What is the SMILES notation for 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide?

The canonical SMILES for 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2C)cc1.NC=O.

What is the InChIKey of 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide?

The InChIKey is VJQYAEMKTLEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3NO4.CH3NO/c1-3-4-31(24-7-11-27(12-8-24)34(43)40-20-19-32(41)42)33(26-13-16-29(17-14-26)44-35(37,38)39)25-9-5-23(6-10-25)30-18-15-28(36)21-22(30)2;2-1-3/h5-18,21,31,33H,3-4,19-20H2,1-2H3,(H,40,43)(H,41,42);1H,(H2,2,3).

What are the key properties of 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide?

3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide has a molecular weight of 669.14 g/mol, XLogP of 8.24, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide is sourced from PubChem (CID 145417707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).