1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H25F3N2O3S — CID 67224488

IUPAC1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H25F3N2O3S/c1-33(31,32)29-16-19-7-3-4-8-20(19)23(17-29)12-14-28(15-13-23)22(30)11-10-18-6-2-5-9-21(18)24(25,26)27/h2-11H,12-17H2,1H3
InChIKeyIKGMGEUHLXRSDO-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.05
Rot. Bonds3

About 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 67224488) has the molecular formula C24H25F3N2O3S and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID67224488
Molecular FormulaC24H25F3N2O3S
Molecular Weight478.54 g/mol
Exact Mass478.15
IUPAC Name1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H25F3N2O3S/c1-33(31,32)29-16-19-7-3-4-8-20(19)23(17-29)12-14-28(15-13-23)22(30)11-10-18-6-2-5-9-21(18)24(25,26)27/h2-11H,12-17H2,1H3
InChIKeyIKGMGEUHLXRSDO-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 67224488) is 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is CS(=O)(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is IKGMGEUHLXRSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3S/c1-33(31,32)29-16-19-7-3-4-8-20(19)23(17-29)12-14-28(15-13-23)22(30)11-10-18-6-2-5-9-21(18)24(25,26)27/h2-11H,12-17H2,1H3.
What are the key properties of 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 478.54 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67224488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).