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

C21H13F4N3O2 — CID 71712896

IUPAC1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H13F4N3O2/c22-14-5-3-13(4-6-14)11-28-12-27-19(29)16-10-15(7-8-18(16)28)30-20-17(21(23,24)25)2-1-9-26-20/h1-10,12H,11H2
InChIKeyXPCMNABMEVAMCW-UHFFFAOYSA-N
MW415.35 g/mol
LogP4.79
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 71712896) has the molecular formula C21H13F4N3O2 and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID71712896
Molecular FormulaC21H13F4N3O2
Molecular Weight415.35 g/mol
Exact Mass415.09
IUPAC Name1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H13F4N3O2/c22-14-5-3-13(4-6-14)11-28-12-27-19(29)16-10-15(7-8-18(16)28)30-20-17(21(23,24)25)2-1-9-26-20/h1-10,12H,11H2
InChIKeyXPCMNABMEVAMCW-UHFFFAOYSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 71712896) is 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccc(F)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is XPCMNABMEVAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O2/c22-14-5-3-13(4-6-14)11-28-12-27-19(29)16-10-15(7-8-18(16)28)30-20-17(21(23,24)25)2-1-9-26-20/h1-10,12H,11H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 415.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 71712896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).