N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C24H18F3N3O3 — CID 155213915

IUPACN-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESO=C(NC(CO)c1ccccn1)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)17-7-9-18(10-8-17)33-21-6-3-4-15-12-16(13-29-22(15)21)23(32)30-20(14-31)19-5-1-2-11-28-19/h1-13,20,31H,14H2,(H,30,32)
InChIKeyDGKFCYYBNPSMLK-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.90
Rot. Bonds6

About N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155213915) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155213915
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC NameN-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESO=C(NC(CO)c1ccccn1)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)17-7-9-18(10-8-17)33-21-6-3-4-15-12-16(13-29-22(15)21)23(32)30-20(14-31)19-5-1-2-11-28-19/h1-13,20,31H,14H2,(H,30,32)
InChIKeyDGKFCYYBNPSMLK-UHFFFAOYSA-N
XLogP4.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155213915) is N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is O=C(NC(CO)c1ccccn1)c1cnc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is DGKFCYYBNPSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c25-24(26,27)17-7-9-18(10-8-17)33-21-6-3-4-15-12-16(13-29-22(15)21)23(32)30-20(14-31)19-5-1-2-11-28-19/h1-13,20,31H,14H2,(H,30,32).
What are the key properties of N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).