2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one

C28H24F3NO4 — CID 171673340

IUPAC2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(CC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C28H24F3NO4/c29-28(30,31)21-6-3-5-20(16-21)27(35)10-12-32(13-11-27)25(33)15-18-8-9-24-23(14-18)26(34)22-7-2-1-4-19(22)17-36-24/h1-9,14,16,35H,10-13,15,17H2
InChIKeyXHVPRLUKRWWWPH-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.88
Rot. Bonds3

About 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one

2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 171673340) has the molecular formula C28H24F3NO4 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one
PubChem CID171673340
Molecular FormulaC28H24F3NO4
Molecular Weight495.50 g/mol
Exact Mass495.17
IUPAC Name2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one
SMILESO=C1c2ccccc2COc2ccc(CC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc21
InChIInChI=1S/C28H24F3NO4/c29-28(30,31)21-6-3-5-20(16-21)27(35)10-12-32(13-11-27)25(33)15-18-8-9-24-23(14-18)26(34)22-7-2-1-4-19(22)17-36-24/h1-9,14,16,35H,10-13,15,17H2
InChIKeyXHVPRLUKRWWWPH-UHFFFAOYSA-N
XLogP4.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 131943491
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
1-[(3S)-3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 97259620
(2-fluorophenyl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56912424
1-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 21390568
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(5-methyl-1H-indol-3-yl)ethanone
CID 172890602
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
[(2S)-2-cyano-2-fluoropropyl] 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 164671500
2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one
CID 160729827
6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 58189921

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one (CID 171673340) is 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one is O=C1c2ccccc2COc2ccc(CC(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc21.
What is the InChIKey of 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is XHVPRLUKRWWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4/c29-28(30,31)21-6-3-5-20(16-21)27(35)10-12-32(13-11-27)25(33)15-18-8-9-24-23(14-18)26(34)22-7-2-1-4-19(22)17-36-24/h1-9,14,16,35H,10-13,15,17H2.
What are the key properties of 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one?
2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 495.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 171673340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).