2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

C26H19F3N4O — CID 11648276

IUPAC2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
InChIKeyNOIXNOMHHWGUTG-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.30
Rot. Bonds6

About 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline (PubChem CID 11648276) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
PubChem CID11648276
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
SMILESFC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
InChIKeyNOIXNOMHHWGUTG-UHFFFAOYSA-N
XLogP6.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline (CID 11648276) is 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline is FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
The InChIKey is NOIXNOMHHWGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2.
What are the key properties of 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline?
2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline has a molecular weight of 460.46 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline is sourced from PubChem (CID 11648276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).