7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C22H14Cl2F3N3O — CID 58543164

IUPAC7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12
InChIInChI=1S/C22H14Cl2F3N3O/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31/h1-11,19,31H,(H,28,30)
InChIKeyILJAXVWMCZIPDK-UHFFFAOYSA-N
MW464.27 g/mol
LogP6.86
Rot. Bonds4

About 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 58543164) has the molecular formula C22H14Cl2F3N3O and a molecular weight of 464.27 g/mol. Its IUPAC name is 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID58543164
Molecular FormulaC22H14Cl2F3N3O
Molecular Weight464.27 g/mol
Exact Mass463.05
IUPAC Name7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12
InChIInChI=1S/C22H14Cl2F3N3O/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31/h1-11,19,31H,(H,28,30)
InChIKeyILJAXVWMCZIPDK-UHFFFAOYSA-N
XLogP6.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.27
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 58543164) is 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Oc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12.
What is the InChIKey of 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is ILJAXVWMCZIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31/h1-11,19,31H,(H,28,30).
What are the key properties of 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 464.27 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 58543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).