7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C22H16F3N3O — CID 2976838

IUPAC7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-8-5-15(6-9-16)19(28-17-4-2-11-26-13-17)18-10-7-14-3-1-12-27-20(14)21(18)29/h1-13,19,28-29H
InChIKeyDENCCOZMOOLBIS-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.56
Rot. Bonds4

About 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 2976838) has the molecular formula C22H16F3N3O and a molecular weight of 395.38 g/mol. Its IUPAC name is 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID2976838
Molecular FormulaC22H16F3N3O
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C22H16F3N3O/c23-22(24,25)16-8-5-15(6-9-16)19(28-17-4-2-11-26-13-17)18-10-7-14-3-1-12-27-20(14)21(18)29/h1-13,19,28-29H
InChIKeyDENCCOZMOOLBIS-UHFFFAOYSA-N
XLogP5.56
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.56
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-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 2976838) is 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is Oc1c(C(Nc2cccnc2)c2ccc(C(F)(F)F)cc2)ccc2cccnc12.
What is the InChIKey of 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is DENCCOZMOOLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O/c23-22(24,25)16-8-5-15(6-9-16)19(28-17-4-2-11-26-13-17)18-10-7-14-3-1-12-27-20(14)21(18)29/h1-13,19,28-29H.
What are the key properties of 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 395.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(pyridin-3-ylamino)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 2976838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).