2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide

C25H28F3N5O3 — CID 139469497

About 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide

2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide (PubChem CID 139469497) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide
• PubChem CID: 139469497
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide
• SMILES: N/C(=N\C(=O)C(F)(F)F)c1ccc(NC(=O)N2CCCCC2CNC(=O)CCc2ccccc2)cc1
• InChI: InChI=1S/C25H28F3N5O3/c26-25(27,28)23(35)32-22(29)18-10-12-19(13-11-18)31-24(36)33-15-5-4-8-20(33)16-30-21(34)14-9-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H,30,34)(H,31,36)(H2,29,32,35)
• InChIKey: HRFKSYMVZIMQLY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?

The IUPAC name of 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide (CID 139469497) is 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?

The canonical SMILES for 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide is N/C(=N\C(=O)C(F)(F)F)c1ccc(NC(=O)N2CCCCC2CNC(=O)CCc2ccccc2)cc1.

What is the InChIKey of 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?

The InChIKey is HRFKSYMVZIMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c26-25(27,28)23(35)32-22(29)18-10-12-19(13-11-18)31-24(36)33-15-5-4-8-20(33)16-30-21(34)14-9-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H,30,34)(H,31,36)(H2,29,32,35).

What are the key properties of 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide?

2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-phenylpropanoylamino)methyl]-N-[4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 139469497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).