5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one

C24H32F3N3O — CID 143172204

About 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one

5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one (PubChem CID 143172204) has the molecular formula C24H32F3N3O and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one
• PubChem CID: 143172204
• Molecular Formula: C24H32F3N3O
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.25
• IUPAC Name: 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one
• SMILES: CC(=O)CCCc1cccn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H32F3N3O/c1-20(31)7-4-9-22-11-6-14-29(22)13-3-2-12-28-15-17-30(18-16-28)23-10-5-8-21(19-23)24(25,26)27/h5-6,8,10-11,14,19H,2-4,7,9,12-13,15-18H2,1H3
• InChIKey: FUJTWJCHJQTPLT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 28.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
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 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one?

The IUPAC name of 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one (CID 143172204) is 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one.

What is the SMILES notation for 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one?

The canonical SMILES for 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one is CC(=O)CCCc1cccn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one?

The InChIKey is FUJTWJCHJQTPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O/c1-20(31)7-4-9-22-11-6-14-29(22)13-3-2-12-28-15-17-30(18-16-28)23-10-5-8-21(19-23)24(25,26)27/h5-6,8,10-11,14,19H,2-4,7,9,12-13,15-18H2,1H3.

What are the key properties of 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one?

5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one has a molecular weight of 435.53 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrol-2-yl]pentan-2-one is sourced from PubChem (CID 143172204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).