8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one

C17H16F5N3O2 — CID 169154592

IUPAC8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(=O)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C17H16F5N3O2/c1-9(26)11-7-10(17(20,21)22)8-12-13(11)23-15(24(2)14(12)27)25-5-3-16(18,19)4-6-25/h7-8H,3-6H2,1-2H3
InChIKeyRAJKOUBOVOJGJO-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.39
Rot. Bonds2

About 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one

8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 169154592) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
PubChem CID169154592
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(=O)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12
InChIInChI=1S/C17H16F5N3O2/c1-9(26)11-7-10(17(20,21)22)8-12-13(11)23-15(24(2)14(12)27)25-5-3-16(18,19)4-6-25/h7-8H,3-6H2,1-2H3
InChIKeyRAJKOUBOVOJGJO-UHFFFAOYSA-N
XLogP3.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one (CID 169154592) is 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one is CC(=O)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CCC(F)(F)CC3)nc12.
What is the InChIKey of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RAJKOUBOVOJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2/c1-9(26)11-7-10(17(20,21)22)8-12-13(11)23-15(24(2)14(12)27)25-5-3-16(18,19)4-6-25/h7-8H,3-6H2,1-2H3.
What are the key properties of 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one?
8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 389.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3-methyl-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 169154592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).