7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

C23H17ClF3N3O — CID 58542871

IUPAC7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1ccc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)nc1
InChIInChI=1S/C23H17ClF3N3O/c1-13-4-9-19(29-12-13)30-20(15-6-8-18(24)17(11-15)23(25,26)27)16-7-5-14-3-2-10-28-21(14)22(16)31/h2-12,20,31H,1H3,(H,29,30)
InChIKeyLIUVGTQYUHLTPD-UHFFFAOYSA-N
MW443.86 g/mol
LogP6.52
Rot. Bonds4

About 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58542871) has the molecular formula C23H17ClF3N3O and a molecular weight of 443.86 g/mol. Its IUPAC name is 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58542871
Molecular FormulaC23H17ClF3N3O
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1ccc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)nc1
InChIInChI=1S/C23H17ClF3N3O/c1-13-4-9-19(29-12-13)30-20(15-6-8-18(24)17(11-15)23(25,26)27)16-7-5-14-3-2-10-28-21(14)22(16)31/h2-12,20,31H,1H3,(H,29,30)
InChIKeyLIUVGTQYUHLTPD-UHFFFAOYSA-N
XLogP6.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 56.52
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-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58542871) is 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is Cc1ccc(NC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc3cccnc3c2O)nc1.
What is the InChIKey of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is LIUVGTQYUHLTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c1-13-4-9-19(29-12-13)30-20(15-6-8-18(24)17(11-15)23(25,26)27)16-7-5-14-3-2-10-28-21(14)22(16)31/h2-12,20,31H,1H3,(H,29,30).
What are the key properties of 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 443.86 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-chloro-3-(trifluoromethyl)phenyl]-[(5-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).