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

C22H13F6N3O3 — CID 58439416

IUPAC6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESCOc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C22H13F6N3O3/c1-33-18-4-5-29-21(19(18)22(26,27)28)34-12-2-3-17-13(8-12)20(32)30-10-31(17)9-14-15(24)6-11(23)7-16(14)25/h2-8,10H,9H2,1H3
InChIKeyYHNQBDQWYZKMDP-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.08
Rot. Bonds5

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

6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 58439416) has the molecular formula C22H13F6N3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID58439416
Molecular FormulaC22H13F6N3O3
Molecular Weight481.35 g/mol
Exact Mass481.09
IUPAC Name6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESCOc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C22H13F6N3O3/c1-33-18-4-5-29-21(19(18)22(26,27)28)34-12-2-3-17-13(8-12)20(32)30-10-31(17)9-14-15(24)6-11(23)7-16(14)25/h2-8,10H,9H2,1H3
InChIKeyYHNQBDQWYZKMDP-UHFFFAOYSA-N
XLogP5.08
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 58439416) is 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F.
What is the InChIKey of 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is YHNQBDQWYZKMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O3/c1-33-18-4-5-29-21(19(18)22(26,27)28)34-12-2-3-17-13(8-12)20(32)30-10-31(17)9-14-15(24)6-11(23)7-16(14)25/h2-8,10H,9H2,1H3.
What are the key properties of 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 481.35 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 58439416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).