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

C17H21F3N2O — CID 14499772

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CN2CCc3ccccc3C2)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-9-5-13(6-10-22)11-21-8-7-14-3-1-2-4-15(14)12-21/h1-4,13H,5-12H2
InChIKeyODPRKUCBAMYMRB-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.85
Rot. Bonds2

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 14499772) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID14499772
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(CN2CCc3ccccc3C2)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-9-5-13(6-10-22)11-21-8-7-14-3-1-2-4-15(14)12-21/h1-4,13H,5-12H2
InChIKeyODPRKUCBAMYMRB-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone (CID 14499772) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(CN2CCc3ccccc3C2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ODPRKUCBAMYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)16(23)22-9-5-13(6-10-22)11-21-8-7-14-3-1-2-4-15(14)12-21/h1-4,13H,5-12H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 14499772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).