2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine

C24H19ClF3N3O — CID 24969611

IUPAC2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine
SMILESFC(F)(F)Oc1ccc2cc(CNCCc3ccc(Cl)cc3)c(-c3cccnc3)nc2c1
InChIInChI=1S/C24H19ClF3N3O/c25-20-6-3-16(4-7-20)9-11-30-15-19-12-17-5-8-21(32-24(26,27)28)13-22(17)31-23(19)18-2-1-10-29-14-18/h1-8,10,12-14,30H,9,11,15H2
InChIKeyYKIZECGYEHATTA-UHFFFAOYSA-N
MW457.88 g/mol
LogP6.18
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine

2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine (PubChem CID 24969611) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine
PubChem CID24969611
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine
SMILESFC(F)(F)Oc1ccc2cc(CNCCc3ccc(Cl)cc3)c(-c3cccnc3)nc2c1
InChIInChI=1S/C24H19ClF3N3O/c25-20-6-3-16(4-7-20)9-11-30-15-19-12-17-5-8-21(32-24(26,27)28)13-22(17)31-23(19)18-2-1-10-29-14-18/h1-8,10,12-14,30H,9,11,15H2
InChIKeyYKIZECGYEHATTA-UHFFFAOYSA-N
XLogP6.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine (CID 24969611) is 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine is FC(F)(F)Oc1ccc2cc(CNCCc3ccc(Cl)cc3)c(-c3cccnc3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine?
The InChIKey is YKIZECGYEHATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-20-6-3-16(4-7-20)9-11-30-15-19-12-17-5-8-21(32-24(26,27)28)13-22(17)31-23(19)18-2-1-10-29-14-18/h1-8,10,12-14,30H,9,11,15H2.
What are the key properties of 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine has a molecular weight of 457.88 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[2-pyridin-3-yl-7-(trifluoromethoxy)quinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 24969611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).