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

C26H16F4N4O2 — CID 58439735

IUPAC1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2-c2cccnc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C26H16F4N4O2/c27-18-6-5-17(20(11-18)16-3-1-9-31-13-16)14-34-15-33-24(35)21-12-19(7-8-23(21)34)36-25-22(26(28,29)30)4-2-10-32-25/h1-13,15H,14H2
InChIKeyVEAWZKWETKWBHC-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.85
Rot. Bonds5

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

1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439735) has the molecular formula C26H16F4N4O2 and a molecular weight of 492.43 g/mol. Its IUPAC name is 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439735
Molecular FormulaC26H16F4N4O2
Molecular Weight492.43 g/mol
Exact Mass492.12
IUPAC Name1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2-c2cccnc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C26H16F4N4O2/c27-18-6-5-17(20(11-18)16-3-1-9-31-13-16)14-34-15-33-24(35)21-12-19(7-8-23(21)34)36-25-22(26(28,29)30)4-2-10-32-25/h1-13,15H,14H2
InChIKeyVEAWZKWETKWBHC-UHFFFAOYSA-N
XLogP5.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439735) is 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccc(F)cc2-c2cccnc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is VEAWZKWETKWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N4O2/c27-18-6-5-17(20(11-18)16-3-1-9-31-13-16)14-34-15-33-24(35)21-12-19(7-8-23(21)34)36-25-22(26(28,29)30)4-2-10-32-25/h1-13,15H,14H2.
What are the key properties of 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 492.43 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).