4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C28H34F3N5O3 — CID 42678966

About 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 42678966) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 42678966
• Molecular Formula: C28H34F3N5O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• SMILES: CCC(=O)Nc1ccc(N2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C28H34F3N5O3/c1-2-25(37)32-22-10-11-24(23(19-22)26(38)35-12-4-3-5-13-35)34-14-7-15-36(17-16-34)27(39)33-21-9-6-8-20(18-21)28(29,30)31/h6,8-11,18-19H,2-5,7,12-17H2,1H3,(H,32,37)(H,33,39)
• InChIKey: SZERXJGJJAVBEH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 42678966) is 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is CCC(=O)Nc1ccc(N2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C(=O)N2CCCCC2)c1.

What is the InChIKey of 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

The InChIKey is SZERXJGJJAVBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-2-25(37)32-22-10-11-24(23(19-22)26(38)35-12-4-3-5-13-35)34-14-7-15-36(17-16-34)27(39)33-21-9-6-8-20(18-21)28(29,30)31/h6,8-11,18-19H,2-5,7,12-17H2,1H3,(H,32,37)(H,33,39).

What are the key properties of 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?

4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).