8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine

C23H25ClF3N5 — CID 118658894

IUPAC8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine
SMILESFC(F)(F)c1ccnc(Nc2cc(NCCCN3CCCCC3)c3cccc(Cl)c3n2)c1
InChIInChI=1S/C23H25ClF3N5/c24-18-7-4-6-17-19(28-9-5-13-32-11-2-1-3-12-32)15-21(31-22(17)18)30-20-14-16(8-10-29-20)23(25,26)27/h4,6-8,10,14-15H,1-3,5,9,11-13H2,(H2,28,29,30,31)
InChIKeyGBNINYIPXHOKKN-UHFFFAOYSA-N
MW463.94 g/mol
LogP6.33
Rot. Bonds7

About 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine

8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine (PubChem CID 118658894) has the molecular formula C23H25ClF3N5 and a molecular weight of 463.94 g/mol. Its IUPAC name is 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine.

Molecular Properties

Compound Name8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine
PubChem CID118658894
Molecular FormulaC23H25ClF3N5
Molecular Weight463.94 g/mol
Exact Mass463.18
IUPAC Name8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine
SMILESFC(F)(F)c1ccnc(Nc2cc(NCCCN3CCCCC3)c3cccc(Cl)c3n2)c1
InChIInChI=1S/C23H25ClF3N5/c24-18-7-4-6-17-19(28-9-5-13-32-11-2-1-3-12-32)15-21(31-22(17)18)30-20-14-16(8-10-29-20)23(25,26)27/h4,6-8,10,14-15H,1-3,5,9,11-13H2,(H2,28,29,30,31)
InChIKeyGBNINYIPXHOKKN-UHFFFAOYSA-N
XLogP6.33
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.33
H-Bond Donors ≤ 52
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 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine?
The IUPAC name of 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine (CID 118658894) is 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine.
What is the SMILES notation for 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine?
The canonical SMILES for 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine is FC(F)(F)c1ccnc(Nc2cc(NCCCN3CCCCC3)c3cccc(Cl)c3n2)c1.
What is the InChIKey of 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine?
The InChIKey is GBNINYIPXHOKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5/c24-18-7-4-6-17-19(28-9-5-13-32-11-2-1-3-12-32)15-21(31-22(17)18)30-20-14-16(8-10-29-20)23(25,26)27/h4,6-8,10,14-15H,1-3,5,9,11-13H2,(H2,28,29,30,31).
What are the key properties of 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine?
8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine has a molecular weight of 463.94 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-2,4-diamine is sourced from PubChem (CID 118658894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).