1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one

C29H27F3N2O2 — CID 57396818

IUPAC1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)25-13-12-21-14-17-33(19-22(21)18-25)26(35)20-34-16-7-15-28(27(34)36,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,18H,7,14-17,19-20H2
InChIKeyLHBOLTKIGFHYFS-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.20
Rot. Bonds4

About 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one

1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one (PubChem CID 57396818) has the molecular formula C29H27F3N2O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one
PubChem CID57396818
Molecular FormulaC29H27F3N2O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Name1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H27F3N2O2/c30-29(31,32)25-13-12-21-14-17-33(19-22(21)18-25)26(35)20-34-16-7-15-28(27(34)36,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,18H,7,14-17,19-20H2
InChIKeyLHBOLTKIGFHYFS-UHFFFAOYSA-N
XLogP5.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The IUPAC name of 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one (CID 57396818) is 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The canonical SMILES for 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one is O=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The InChIKey is LHBOLTKIGFHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2/c30-29(31,32)25-13-12-21-14-17-33(19-22(21)18-25)26(35)20-34-16-7-15-28(27(34)36,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,18H,7,14-17,19-20H2.
What are the key properties of 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one?
1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one has a molecular weight of 492.54 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3,3-diphenylpiperidin-2-one is sourced from PubChem (CID 57396818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).