2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C23H27F3N2O5S — CID 175476805

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C(F)(C(F)F)N3CCc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H27F3N2O5S/c1-34(30,31)28-10-6-16(7-11-28)14-32-20-15-33-21(12-19(20)29)23(26,22(24)25)27-9-8-17-4-2-3-5-18(17)13-27/h2-5,12,15-16,22H,6-11,13-14H2,1H3
InChIKeyGDCQLRHIUWEECN-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.14
Rot. Bonds7

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 175476805) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID175476805
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C(F)(C(F)F)N3CCc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C23H27F3N2O5S/c1-34(30,31)28-10-6-16(7-11-28)14-32-20-15-33-21(12-19(20)29)23(26,22(24)25)27-9-8-17-4-2-3-5-18(17)13-27/h2-5,12,15-16,22H,6-11,13-14H2,1H3
InChIKeyGDCQLRHIUWEECN-UHFFFAOYSA-N
XLogP3.14
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 175476805) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(C(F)(C(F)F)N3CCc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is GDCQLRHIUWEECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-34(30,31)28-10-6-16(7-11-28)14-32-20-15-33-21(12-19(20)29)23(26,22(24)25)27-9-8-17-4-2-3-5-18(17)13-27/h2-5,12,15-16,22H,6-11,13-14H2,1H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 500.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 175476805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).