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

C21H11F6N3O2 — CID 71713037

IUPAC6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-11-6-16(23)14(17(24)7-11)9-30-10-29-19(31)13-8-12(3-4-18(13)30)32-20-15(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2
InChIKeyPLXIQHUEZVCEOC-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.07
Rot. Bonds4

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

6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 71713037) has the molecular formula C21H11F6N3O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID71713037
Molecular FormulaC21H11F6N3O2
Molecular Weight451.33 g/mol
Exact Mass451.08
IUPAC Name6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-11-6-16(23)14(17(24)7-11)9-30-10-29-19(31)13-8-12(3-4-18(13)30)32-20-15(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2
InChIKeyPLXIQHUEZVCEOC-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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 71713037) is 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is PLXIQHUEZVCEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N3O2/c22-11-6-16(23)14(17(24)7-11)9-30-10-29-19(31)13-8-12(3-4-18(13)30)32-20-15(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2.
What are the key properties of 6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[3-(trifluoromethyl)-2-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-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 71713037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).