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

C22H23ClF3N5 — CID 46240744

IUPAC7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESFC(F)(F)c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1
InChIInChI=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)
InChIKeyJKFUQTMBJMHSJP-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.93
Rot. Bonds6

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 Name7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID46240744
Molecular FormulaC22H23ClF3N5
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name7-chloro-N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESFC(F)(F)c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1
InChIInChI=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)
InChIKeyJKFUQTMBJMHSJP-UHFFFAOYSA-N
XLogP4.93
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).