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

C23H18F3N3O — CID 4645825

IUPAC7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1ccnc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
InChIInChI=1S/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29)
InChIKeyNGAWFARRBBNJRI-UHFFFAOYSA-N
MW409.41 g/mol
LogP5.86
Rot. Bonds4

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

7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 4645825) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID4645825
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCc1ccnc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
InChIInChI=1S/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29)
InChIKeyNGAWFARRBBNJRI-UHFFFAOYSA-N
XLogP5.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 55.86
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-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 4645825) is 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Cc1ccnc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1.
What is the InChIKey of 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is NGAWFARRBBNJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c1-14-10-12-27-19(13-14)29-20(16-4-7-17(8-5-16)23(24,25)26)18-9-6-15-3-2-11-28-21(15)22(18)30/h2-13,20,30H,1H3,(H,27,29).
What are the key properties of 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 409.41 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-methyl-2-pyridinyl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 4645825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).