1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C22H14F5N3O2 — CID 58439662

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCC(c1ccc(F)cc1F)n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C22H14F5N3O2/c1-12(15-6-4-13(23)9-18(15)24)30-11-29-20(31)16-10-14(5-7-19(16)30)32-21-17(22(25,26)27)3-2-8-28-21/h2-12H,1H3
InChIKeyDMXJTRKMWKJXOD-UHFFFAOYSA-N
MW447.36 g/mol
LogP5.49
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439662) has the molecular formula C22H14F5N3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439662
Molecular FormulaC22H14F5N3O2
Molecular Weight447.36 g/mol
Exact Mass447.10
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCC(c1ccc(F)cc1F)n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C22H14F5N3O2/c1-12(15-6-4-13(23)9-18(15)24)30-11-29-20(31)16-10-14(5-7-19(16)30)32-21-17(22(25,26)27)3-2-8-28-21/h2-12H,1H3
InChIKeyDMXJTRKMWKJXOD-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 158929016
6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one
CID 162588664
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one
CID 58439353
7-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439698
1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439362
1-[2-[(2,4-difluorophenyl)methyl-(4-phenylbutan-2-yl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 123577082
2-(2-bromo-4-methoxyphenoxy)-3-(trifluoromethyl)pyridine
CID 104707642

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439662) is 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is CC(c1ccc(F)cc1F)n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is DMXJTRKMWKJXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3O2/c1-12(15-6-4-13(23)9-18(15)24)30-11-29-20(31)16-10-14(5-7-19(16)30)32-21-17(22(25,26)27)3-2-8-28-21/h2-12H,1H3.
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 447.36 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).