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

C23H18F3N3O2 — CID 58439252

IUPAC1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H18F3N3O2/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22/h2-9,11,13-14H,10,12H2,1H3
InChIKeyONAINNIDTMXBFI-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.15
Rot. Bonds5

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

1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439252) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439252
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H18F3N3O2/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22/h2-9,11,13-14H,10,12H2,1H3
InChIKeyONAINNIDTMXBFI-UHFFFAOYSA-N
XLogP5.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
7-(dimethylamino)-1-[(2-fluoro-4-methylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439698
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
1,5-dimethyl-6-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-2,4-dione
CID 155095755
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
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
2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
2-(2-bromo-4-methoxyphenoxy)-3-(trifluoromethyl)pyridine
CID 104707642
[3-methoxy-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanamine
CID 103568205

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439252) is 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is Cc1ccc(CCn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ONAINNIDTMXBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-15-4-6-16(7-5-15)10-12-29-14-28-21(30)18-13-17(8-9-20(18)29)31-22-19(23(24,25)26)3-2-11-27-22/h2-9,11,13-14H,10,12H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 425.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).