1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea

C27H27F4N5O2 — CID 11295486

About 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea

1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea (PubChem CID 11295486) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea
• PubChem CID: 11295486
• Molecular Formula: C27H27F4N5O2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.21
• IUPAC Name: 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea
• SMILES: O=C(NCCCc1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
• InChI: InChI=1S/C27H27F4N5O2/c28-20-9-7-19(8-10-20)4-3-13-32-26(38)34-24-12-11-21(18-33-24)35-14-16-36(17-15-35)25(37)22-5-1-2-6-23(22)27(29,30)31/h1-2,5-12,18H,3-4,13-17H2,(H2,32,33,34,38)
• InChIKey: KAYXHBWBJGNTIR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea?

The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea (CID 11295486) is 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea is O=C(NCCCc1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.

What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea?

The InChIKey is KAYXHBWBJGNTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c28-20-9-7-19(8-10-20)4-3-13-32-26(38)34-24-12-11-21(18-33-24)35-14-16-36(17-15-35)25(37)22-5-1-2-6-23(22)27(29,30)31/h1-2,5-12,18H,3-4,13-17H2,(H2,32,33,34,38).

What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea?

1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea has a molecular weight of 529.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)propyl]-3-[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-pyridinyl]urea is sourced from PubChem (CID 11295486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).