3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one

C25H26F3N3O2 — CID 11973780

IUPAC3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3
InChIKeyZWUFGBNOUKQGBR-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.11
Rot. Bonds4

About 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one

3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 11973780) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
PubChem CID11973780
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3
InChIKeyZWUFGBNOUKQGBR-UHFFFAOYSA-N
XLogP5.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one (CID 11973780) is 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one is Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is ZWUFGBNOUKQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3.
What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one?
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 457.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 11973780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).