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

C23H27F3N2O3S — CID 166850800

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCSN1CCC(COc2coc(C(N3CCc4ccccc4C3)C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-32-28-10-6-16(7-11-28)14-30-21-15-31-20(12-19(21)29)22(23(24,25)26)27-9-8-17-4-2-3-5-18(17)13-27/h2-5,12,15-16,22H,6-11,13-14H2,1H3
InChIKeyVYFIJZDRZPNBHV-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.67
Rot. Bonds6

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

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 166850800) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID166850800
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCSN1CCC(COc2coc(C(N3CCc4ccccc4C3)C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-32-28-10-6-16(7-11-28)14-30-21-15-31-20(12-19(21)29)22(23(24,25)26)27-9-8-17-4-2-3-5-18(17)13-27/h2-5,12,15-16,22H,6-11,13-14H2,1H3
InChIKeyVYFIJZDRZPNBHV-UHFFFAOYSA-N
XLogP4.67
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one (CID 166850800) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one is CSN1CCC(COc2coc(C(N3CCc4ccccc4C3)C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is VYFIJZDRZPNBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c1-32-28-10-6-16(7-11-28)14-30-21-15-31-20(12-19(21)29)22(23(24,25)26)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)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 468.54 g/mol, XLogP of 4.67, 6 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)-2,2,2-trifluoroethyl]-5-[(1-methylsulfanylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 166850800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).