N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide

C34H40F3N5O2 — CID 59917550

About N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide

N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide (PubChem CID 59917550) has the molecular formula C34H40F3N5O2 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide.

Molecular Properties

• Compound Name: N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide
• PubChem CID: 59917550
• Molecular Formula: C34H40F3N5O2
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.31
• IUPAC Name: N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide
• SMILES: Cc1cc(CCN(C)C(=O)C(c2ccccc2)N2CCN(/C(=N\C(C)C)NC(=O)c3ccccc3)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H40F3N5O2/c1-24(2)38-33(39-31(43)28-13-9-6-10-14-28)42-19-17-41(18-20-42)30(27-11-7-5-8-12-27)32(44)40(4)16-15-26-21-25(3)22-29(23-26)34(35,36)37/h5-14,21-24,30H,15-20H2,1-4H3,(H,38,39,43)
• InChIKey: IURXUUKWZUTZTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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 N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide?

The IUPAC name of N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide (CID 59917550) is N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide.

What is the SMILES notation for N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide?

The canonical SMILES for N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide is Cc1cc(CCN(C)C(=O)C(c2ccccc2)N2CCN(/C(=N\C(C)C)NC(=O)c3ccccc3)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide?

The InChIKey is IURXUUKWZUTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O2/c1-24(2)38-33(39-31(43)28-13-9-6-10-14-28)42-19-17-41(18-20-42)30(27-11-7-5-8-12-27)32(44)40(4)16-15-26-21-25(3)22-29(23-26)34(35,36)37/h5-14,21-24,30H,15-20H2,1-4H3,(H,38,39,43).

What are the key properties of N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide?

N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide has a molecular weight of 607.72 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[C-[4-[2-[methyl-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]amino]-2-oxo-1-phenylethyl]piperazin-1-yl]-N-propan-2-ylcarbonimidoyl]benzamide is sourced from PubChem (CID 59917550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).