2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one

C25H26F3N3O2 — CID 44563137

IUPAC2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one
SMILESCn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C25H26F3N3O2/c1-30-23(29-22-20(24(30)32)6-3-7-21(22)25(26,27)28)16-8-10-18(11-9-16)33-19-12-14-31(15-13-19)17-4-2-5-17/h3,6-11,17,19H,2,4-5,12-15H2,1H3
InChIKeyRDPSEAZFXPEZMP-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.01
Rot. Bonds4

About 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one

2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 44563137) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one
PubChem CID44563137
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one
SMILESCn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C25H26F3N3O2/c1-30-23(29-22-20(24(30)32)6-3-7-21(22)25(26,27)28)16-8-10-18(11-9-16)33-19-12-14-31(15-13-19)17-4-2-5-17/h3,6-11,17,19H,2,4-5,12-15H2,1H3
InChIKeyRDPSEAZFXPEZMP-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one (CID 44563137) is 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one is Cn1c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)nc2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one?
The InChIKey is RDPSEAZFXPEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-30-23(29-22-20(24(30)32)6-3-7-21(22)25(26,27)28)16-8-10-18(11-9-16)33-19-12-14-31(15-13-19)17-4-2-5-17/h3,6-11,17,19H,2,4-5,12-15H2,1H3.
What are the key properties of 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one?
2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 457.50 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-methyl-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 44563137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).