3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C31H29F5N4O4 — CID 67765451

About 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 67765451) has the molecular formula C31H29F5N4O4 and a molecular weight of 616.59 g/mol. Its IUPAC name is 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 67765451
• Molecular Formula: C31H29F5N4O4
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• SMILES: Nc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C31H29F5N4O4/c32-30(33,28(42)43)18-38-27(41)22-8-6-19(7-9-22)17-40(24-13-10-21(11-14-24)20-4-2-1-3-5-20)29(44)39-23-12-15-26(37)25(16-23)31(34,35)36/h4,6-16H,1-3,5,17-18,37H2,(H,38,41)(H,39,44)(H,42,43)
• InChIKey: KYOMPZJGJOQZMK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 67765451) is 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is Nc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1C(F)(F)F.

What is the InChIKey of 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is KYOMPZJGJOQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N4O4/c32-30(33,28(42)43)18-38-27(41)22-8-6-19(7-9-22)17-40(24-13-10-21(11-14-24)20-4-2-1-3-5-20)29(44)39-23-12-15-26(37)25(16-23)31(34,35)36/h4,6-16H,1-3,5,17-18,37H2,(H,38,41)(H,39,44)(H,42,43).

What are the key properties of 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 616.59 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 67765451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).