N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride

C27H19ClF3N3O — CID 44532612

IUPACN-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Nc2ccc(Oc3ccccc3)cc2)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C27H18F3N3O.ClH/c28-27(29,30)26-17-25(23-16-19(6-11-24(23)33-26)18-12-14-31-15-13-18)32-20-7-9-22(10-8-20)34-21-4-2-1-3-5-21;/h1-17H,(H,32,33);1H
InChIKeyIIWVYAGAODOKKI-UHFFFAOYSA-N
MW493.92 g/mol
LogP8.27
Rot. Bonds5

About N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride

N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride (PubChem CID 44532612) has the molecular formula C27H19ClF3N3O and a molecular weight of 493.92 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride
PubChem CID44532612
Molecular FormulaC27H19ClF3N3O
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC NameN-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride
SMILESCl.FC(F)(F)c1cc(Nc2ccc(Oc3ccccc3)cc2)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C27H18F3N3O.ClH/c28-27(29,30)26-17-25(23-16-19(6-11-24(23)33-26)18-12-14-31-15-13-18)32-20-7-9-22(10-8-20)34-21-4-2-1-3-5-21;/h1-17H,(H,32,33);1H
InChIKeyIIWVYAGAODOKKI-UHFFFAOYSA-N
XLogP8.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride?
The IUPAC name of N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride (CID 44532612) is N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride?
The canonical SMILES for N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride is Cl.FC(F)(F)c1cc(Nc2ccc(Oc3ccccc3)cc2)c2cc(-c3ccncc3)ccc2n1.
What is the InChIKey of N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride?
The InChIKey is IIWVYAGAODOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N3O.ClH/c28-27(29,30)26-17-25(23-16-19(6-11-24(23)33-26)18-12-14-31-15-13-18)32-20-7-9-22(10-8-20)34-21-4-2-1-3-5-21;/h1-17H,(H,32,33);1H.
What are the key properties of N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride?
N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride has a molecular weight of 493.92 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-6-pyridin-4-yl-2-(trifluoromethyl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).