3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

C34H36F3N3O3 — CID 143175243

IUPAC3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(CN1CCCC(Cn2c(-c3ccc(OC(F)(F)F)cc3)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1)C1CCC1
InChIInChI=1S/C34H36F3N3O3/c1-22(24-5-2-6-24)19-39-17-3-4-23(20-39)21-40-32(26-9-14-29(15-10-26)43-34(35,36)37)38-31-16-11-27(18-30(31)33(40)42)25-7-12-28(41)13-8-25/h7-16,18,22-24,41H,2-6,17,19-21H2,1H3
InChIKeyRFSJHGURUXJDCW-UHFFFAOYSA-N
MW591.67 g/mol
LogP7.48
Rot. Bonds8

About 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 143175243) has the molecular formula C34H36F3N3O3 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID143175243
Molecular FormulaC34H36F3N3O3
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC Name3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(CN1CCCC(Cn2c(-c3ccc(OC(F)(F)F)cc3)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1)C1CCC1
InChIInChI=1S/C34H36F3N3O3/c1-22(24-5-2-6-24)19-39-17-3-4-23(20-39)21-40-32(26-9-14-29(15-10-26)43-34(35,36)37)38-31-16-11-27(18-30(31)33(40)42)25-7-12-28(41)13-8-25/h7-16,18,22-24,41H,2-6,17,19-21H2,1H3
InChIKeyRFSJHGURUXJDCW-UHFFFAOYSA-N
XLogP7.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one with MolForge

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Related Compounds

2-(2-hydroxyphenyl)-6-(4-hydroxyphenyl)-3-[[1-(3-methylbutyl)piperidin-3-yl]methyl]quinazolin-4-one
CID 143175235
3-[[1-(cyclobutylmethyl)piperidin-3-yl]methyl]-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(4-fluorophenyl)quinazolin-4-one
CID 143175272
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 143175091
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
CID 143174699
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-2-(2-methylphenyl)-6-(2,2,3,3-tetrafluoropropoxy)quinazolin-4-one
CID 143174797
3-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-6-(3-fluorophenyl)-2-(2-methoxyphenyl)quinazolin-4-one
CID 143175175
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)-6-methylquinazolin-4-one
CID 22058118
6-(4-aminophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175273
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
CID 143174829
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 142655013
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 143175243) is 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is CC(CN1CCCC(Cn2c(-c3ccc(OC(F)(F)F)cc3)nc3ccc(-c4ccc(O)cc4)cc3c2=O)C1)C1CCC1.
What is the InChIKey of 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is RFSJHGURUXJDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O3/c1-22(24-5-2-6-24)19-39-17-3-4-23(20-39)21-40-32(26-9-14-29(15-10-26)43-34(35,36)37)38-31-16-11-27(18-30(31)33(40)42)25-7-12-28(41)13-8-25/h7-16,18,22-24,41H,2-6,17,19-21H2,1H3.
What are the key properties of 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 591.67 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclobutylpropyl)piperidin-3-yl]methyl]-6-(4-hydroxyphenyl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 143175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).