(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide

C31H31F4N3O — CID 144916206

About (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide (PubChem CID 144916206) has the molecular formula C31H31F4N3O and a molecular weight of 537.60 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
• PubChem CID: 144916206
• Molecular Formula: C31H31F4N3O
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.24
• IUPAC Name: (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide
• SMILES: C=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(CCC2CC2)c2ccccc2)c1F)C(F)(F)F
• InChI: InChI=1S/C31H31F4N3O/c1-20(31(33,34)35)17-28(37-24-10-5-7-22(18-24)19-36)30(39)38-27-12-6-11-26(29(27)32)25(16-15-21-13-14-21)23-8-3-2-4-9-23/h2-12,17-18,21,25,37H,1,13-16,19,36H2,(H,38,39)/b28-17-
• InChIKey: RSXKVWJLJQYZKC-QRQIAZFYSA-N
• XLogP: 7.66
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide (CID 144916206) is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide.

What is the SMILES notation for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The canonical SMILES for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide is C=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(CCC2CC2)c2ccccc2)c1F)C(F)(F)F.

What is the InChIKey of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The InChIKey is RSXKVWJLJQYZKC-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H31F4N3O/c1-20(31(33,34)35)17-28(37-24-10-5-7-22(18-24)19-36)30(39)38-27-12-6-11-26(29(27)32)25(16-15-21-13-14-21)23-8-3-2-4-9-23/h2-12,17-18,21,25,37H,1,13-16,19,36H2,(H,38,39)/b28-17-.

What are the key properties of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide has a molecular weight of 537.60 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-(3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-4-(trifluoromethyl)penta-2,4-dienamide is sourced from PubChem (CID 144916206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).