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

C24H27F3N4O — CID 11612009

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

4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (PubChem CID 11612009) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
• PubChem CID: 11612009
• Molecular Formula: C24H27F3N4O
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.21
• IUPAC Name: 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine
• SMILES: FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccco4)ccn3)CC2)c1
• InChI: InChI=1S/C24H27F3N4O/c25-24(26,27)20-5-3-6-21(18-20)31-14-12-30(13-15-31)11-2-1-9-28-23-17-19(8-10-29-23)22-7-4-16-32-22/h3-8,10,16-18H,1-2,9,11-15H2,(H,28,29)
• InChIKey: TUOHHQCMRYLWRZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	5.37
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 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine?

The IUPAC name of 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine (CID 11612009) is 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine.

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

The canonical SMILES for 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is FC(F)(F)c1cccc(N2CCN(CCCCNc3cc(-c4ccco4)ccn3)CC2)c1.

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

The InChIKey is TUOHHQCMRYLWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)20-5-3-6-21(18-20)31-14-12-30(13-15-31)11-2-1-9-28-23-17-19(8-10-29-23)22-7-4-16-32-22/h3-8,10,16-18H,1-2,9,11-15H2,(H,28,29).

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

4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine has a molecular weight of 444.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridin-2-amine is sourced from PubChem (CID 11612009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).