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

C21H20F3N3O2 — CID 71712748

IUPAC1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(CC2CCCCC2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h4,7-11,13-14H,1-3,5-6,12H2
InChIKeyOSVPQOCVTGUTSU-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.18
Rot. Bonds4

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

1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 71712748) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID71712748
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(CC2CCCCC2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h4,7-11,13-14H,1-3,5-6,12H2
InChIKeyOSVPQOCVTGUTSU-UHFFFAOYSA-N
XLogP5.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 71712748) is 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(CC2CCCCC2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is OSVPQOCVTGUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)17-7-4-10-25-20(17)29-15-8-9-18-16(11-15)19(28)26-13-27(18)12-14-5-2-1-3-6-14/h4,7-11,13-14H,1-3,5-6,12H2.
What are the key properties of 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 403.40 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 71712748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).