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

C22H22F3N3O2 — CID 73356636

IUPAC1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCC1CCC(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H22F3N3O2/c1-14-4-6-15(7-5-14)12-28-13-27-20(29)17-11-16(8-9-19(17)28)30-21-18(22(23,24)25)3-2-10-26-21/h2-3,8-11,13-15H,4-7,12H2,1H3
InChIKeyMERYOEUNXPVFHX-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.43
Rot. Bonds4

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

1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 73356636) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID73356636
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCC1CCC(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C22H22F3N3O2/c1-14-4-6-15(7-5-14)12-28-13-27-20(29)17-11-16(8-9-19(17)28)30-21-18(22(23,24)25)3-2-10-26-21/h2-3,8-11,13-15H,4-7,12H2,1H3
InChIKeyMERYOEUNXPVFHX-UHFFFAOYSA-N
XLogP5.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 73356636) is 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is CC1CCC(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is MERYOEUNXPVFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14-4-6-15(7-5-14)12-28-13-27-20(29)17-11-16(8-9-19(17)28)30-21-18(22(23,24)25)3-2-10-26-21/h2-3,8-11,13-15H,4-7,12H2,1H3.
What are the key properties of 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 417.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 73356636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).