4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine

C27H31F3N4 — CID 71187765

About 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine

4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (PubChem CID 71187765) has the molecular formula C27H31F3N4 and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
• PubChem CID: 71187765
• Molecular Formula: C27H31F3N4
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.25
• IUPAC Name: 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
• SMILES: Cc1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
• InChI: InChI=1S/C27H31F3N4/c1-21-7-9-22(10-8-21)23-11-13-32-26(19-23)31-12-2-3-14-33-15-17-34(18-16-33)25-6-4-5-24(20-25)27(28,29)30/h4-11,13,19-20H,2-3,12,14-18H2,1H3,(H,31,32)
• InChIKey: PVTYCSAAAWTPBJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?

The IUPAC name of 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (CID 71187765) is 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.

What is the SMILES notation for 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?

The canonical SMILES for 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is Cc1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1.

What is the InChIKey of 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?

The InChIKey is PVTYCSAAAWTPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4/c1-21-7-9-22(10-8-21)23-11-13-32-26(19-23)31-12-2-3-14-33-15-17-34(18-16-33)25-6-4-5-24(20-25)27(28,29)30/h4-11,13,19-20H,2-3,12,14-18H2,1H3,(H,31,32).

What are the key properties of 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?

4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine has a molecular weight of 468.57 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is sourced from PubChem (CID 71187765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).