7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine

C22H23ClF3N5 — CID 46240744

About 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 46240744) has the molecular formula C22H23ClF3N5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
• PubChem CID: 46240744
• Molecular Formula: C22H23ClF3N5
• Molecular Weight: 449.91 g/mol
• Exact Mass: 449.16
• IUPAC Name: 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
• SMILES: FC(F)(F)c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1
• InChI: InChI=1S/C22H23ClF3N5/c23-17-3-4-18-19(6-8-28-20(18)14-17)27-7-1-9-30-10-12-31(13-11-30)21-5-2-16(15-29-21)22(24,25)26/h2-6,8,14-15H,1,7,9-13H2,(H,27,28)
• InChIKey: JKFUQTMBJMHSJP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	4.93
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 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine?

The IUPAC name of 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 46240744) is 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine.

What is the SMILES notation for 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine?

The canonical SMILES for 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine is FC(F)(F)c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1.

What is the InChIKey of 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine?

The InChIKey is JKFUQTMBJMHSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5/c23-17-3-4-18-19(6-8-28-20(18)14-17)27-7-1-9-30-10-12-31(13-11-30)21-5-2-16(15-29-21)22(24,25)26/h2-6,8,14-15H,1,7,9-13H2,(H,27,28).

What are the key properties of 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine?

7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 449.91 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 46240744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).