N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

C25H20F3N3O4 — CID 155214149

IUPACN-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESCOc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)NC(CO)c3ccccn3)cc2c1
InChIInChI=1S/C25H20F3N3O4/c1-34-19-11-15-10-16(24(33)31-21(14-32)20-4-2-3-9-29-20)13-30-23(15)22(12-19)35-18-7-5-17(6-8-18)25(26,27)28/h2-13,21,32H,14H2,1H3,(H,31,33)
InChIKeyTUHOZWRUIWQIGS-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.91
Rot. Bonds7

About N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide

N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (PubChem CID 155214149) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
PubChem CID155214149
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC NameN-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
SMILESCOc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)NC(CO)c3ccccn3)cc2c1
InChIInChI=1S/C25H20F3N3O4/c1-34-19-11-15-10-16(24(33)31-21(14-32)20-4-2-3-9-29-20)13-30-23(15)22(12-19)35-18-7-5-17(6-8-18)25(26,27)28/h2-13,21,32H,14H2,1H3,(H,31,33)
InChIKeyTUHOZWRUIWQIGS-UHFFFAOYSA-N
XLogP4.91
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The IUPAC name of N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide (CID 155214149) is N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is COc1cc(Oc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)NC(CO)c3ccccn3)cc2c1.
What is the InChIKey of N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
The InChIKey is TUHOZWRUIWQIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-34-19-11-15-10-16(24(33)31-21(14-32)20-4-2-3-9-29-20)13-30-23(15)22(12-19)35-18-7-5-17(6-8-18)25(26,27)28/h2-13,21,32H,14H2,1H3,(H,31,33).
What are the key properties of N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide?
N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-pyridin-2-ylethyl)-6-methoxy-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide is sourced from PubChem (CID 155214149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).