1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C24H27F3N2O — CID 15697369

IUPAC1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)20-10-8-18(9-11-20)16-23(30)29-15-12-19-6-2-3-7-21(19)22(29)17-28-13-4-1-5-14-28/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyFHVYBRJOURPHKM-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.86
Rot. Bonds4

About 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 15697369) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID15697369
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)20-10-8-18(9-11-20)16-23(30)29-15-12-19-6-2-3-7-21(19)22(29)17-28-13-4-1-5-14-28/h2-3,6-11,22H,1,4-5,12-17H2
InChIKeyFHVYBRJOURPHKM-UHFFFAOYSA-N
XLogP4.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 15697369) is 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1.
What is the InChIKey of 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FHVYBRJOURPHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O/c25-24(26,27)20-10-8-18(9-11-20)16-23(30)29-15-12-19-6-2-3-7-21(19)22(29)17-28-13-4-1-5-14-28/h2-3,6-11,22H,1,4-5,12-17H2.
What are the key properties of 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 416.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 15697369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).