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

C21H11F6N3O2 — CID 71713341

IUPAC6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-11-6-15(23)14(16(24)7-11)9-30-10-29-20(31)13-8-12(3-4-17(13)30)32-18-2-1-5-28-19(18)21(25,26)27/h1-8,10H,9H2
InChIKeyVXSMDSMZXIPRTF-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.07
Rot. Bonds4

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

6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 71713341) has the molecular formula C21H11F6N3O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID71713341
Molecular FormulaC21H11F6N3O2
Molecular Weight451.33 g/mol
Exact Mass451.08
IUPAC Name6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-11-6-15(23)14(16(24)7-11)9-30-10-29-20(31)13-8-12(3-4-17(13)30)32-18-2-1-5-28-19(18)21(25,26)27/h1-8,10H,9H2
InChIKeyVXSMDSMZXIPRTF-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one with MolForge

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Related Compounds

6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide
CID 71581438
6-(1,3-thiazol-2-yloxy)-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439323
6-[(5-amino-2-pyridinyl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439521
6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carboxylic acid
CID 58439464
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
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
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 71713341) is 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is VXSMDSMZXIPRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N3O2/c22-11-6-15(23)14(16(24)7-11)9-30-10-29-20(31)13-8-12(3-4-17(13)30)32-18-2-1-5-28-19(18)21(25,26)27/h1-8,10H,9H2.
What are the key properties of 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 451.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 71713341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).