[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate

C27H33F3N4O3 — CID 67512570

About [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate

[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate (PubChem CID 67512570) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate.

Molecular Properties

• Compound Name: [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate
• PubChem CID: 67512570
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate
• SMILES: O=C(NCCCC1CCCCC1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
• InChI: InChI=1S/C27H33F3N4O3/c28-27(29,30)23-11-5-4-10-22(23)25(35)34-17-15-33(16-18-34)21-12-13-24(32-19-21)37-26(36)31-14-6-9-20-7-2-1-3-8-20/h4-5,10-13,19-20H,1-3,6-9,14-18H2,(H,31,36)
• InChIKey: PAFRHUVWUIPBBE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate?

The IUPAC name of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate (CID 67512570) is [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate.

What is the SMILES notation for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate?

The canonical SMILES for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate is O=C(NCCCC1CCCCC1)Oc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.

What is the InChIKey of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate?

The InChIKey is PAFRHUVWUIPBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c28-27(29,30)23-11-5-4-10-22(23)25(35)34-17-15-33(16-18-34)21-12-13-24(32-19-21)37-26(36)31-14-6-9-20-7-2-1-3-8-20/h4-5,10-13,19-20H,1-3,6-9,14-18H2,(H,31,36).

What are the key properties of [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate?

[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate has a molecular weight of 518.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl] N-(3-cyclohexylpropyl)carbamate is sourced from PubChem (CID 67512570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).