3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid

C31H31F3N4O4 — CID 67489096

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67489096) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 67489096
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: N/C(=N\c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
• InChI: InChI=1S/C31H31F3N4O4/c32-31(33,34)42-27-16-12-25(13-17-27)37-30(35)38(26-14-10-23(11-15-26)22-4-2-1-3-5-22)20-21-6-8-24(9-7-21)29(41)36-19-18-28(39)40/h4,6-17H,1-3,5,18-20H2,(H2,35,37)(H,36,41)(H,39,40)
• InChIKey: GZSZMTIGSJQIRJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 67489096) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid is N/C(=N\c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is GZSZMTIGSJQIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)42-27-16-12-25(13-17-27)37-30(35)38(26-14-10-23(11-15-26)22-4-2-1-3-5-22)20-21-6-8-24(9-7-21)29(41)36-19-18-28(39)40/h4,6-17H,1-3,5,18-20H2,(H2,35,37)(H,36,41)(H,39,40).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.61 g/mol, XLogP of 6.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67489096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).