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

C25H26F3N3O2 — CID 172736574

IUPAC3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1Cc1ccc(OC2CCCCN2C2CCC2)cc1
InChIInChI=1S/C25H26F3N3O2/c26-25(27,28)24-29-21-9-2-1-8-20(21)23(32)31(24)16-17-11-13-19(14-12-17)33-22-10-3-4-15-30(22)18-6-5-7-18/h1-2,8-9,11-14,18,22H,3-7,10,15-16H2
InChIKeyINFPPBJMWSNFBR-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.21
Rot. Bonds5

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

3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one (PubChem CID 172736574) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
PubChem CID172736574
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C(F)(F)F)n1Cc1ccc(OC2CCCCN2C2CCC2)cc1
InChIInChI=1S/C25H26F3N3O2/c26-25(27,28)24-29-21-9-2-1-8-20(21)23(32)31(24)16-17-11-13-19(14-12-17)33-22-10-3-4-15-30(22)18-6-5-7-18/h1-2,8-9,11-14,18,22H,3-7,10,15-16H2
InChIKeyINFPPBJMWSNFBR-UHFFFAOYSA-N
XLogP5.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(1-cyclopentylpiperidin-2-yl)oxyphenyl]methyl]pyrido[4,3-d]pyrimidin-4-one
CID 172689690
2-cyclopentylsulfanyl-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 60620109
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-(2-prop-2-enylaziridin-1-yl)-2-(trifluoromethyl)quinazolin-4-one
CID 23247551
2-[(2S)-pyrrolidin-2-yl]-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]quinazolin-4-one
CID 178143792
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-methylquinazolin-4-one
CID 11501983
4-[[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
CID 50742731
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 42983606
3-benzyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429829

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one (CID 172736574) is 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one is O=c1c2ccccc2nc(C(F)(F)F)n1Cc1ccc(OC2CCCCN2C2CCC2)cc1.
What is the InChIKey of 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one?
The InChIKey is INFPPBJMWSNFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c26-25(27,28)24-29-21-9-2-1-8-20(21)23(32)31(24)16-17-11-13-19(14-12-17)33-22-10-3-4-15-30(22)18-6-5-7-18/h1-2,8-9,11-14,18,22H,3-7,10,15-16H2.
What are the key properties of 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one?
3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one has a molecular weight of 457.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-cyclobutylpiperidin-2-yl)oxyphenyl]methyl]-2-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 172736574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).