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

C25H25F3N2O2 — CID 67224487

IUPAC1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C25H25F3N2O2/c1-18(31)30-16-20-7-3-4-8-21(20)24(17-30)12-14-29(15-13-24)23(32)11-10-19-6-2-5-9-22(19)25(26,27)28/h2-11H,12-17H2,1H3
InChIKeyHJNFNEOIWVNPPM-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.64
Rot. Bonds2

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

1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 67224487) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID67224487
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C25H25F3N2O2/c1-18(31)30-16-20-7-3-4-8-21(20)24(17-30)12-14-29(15-13-24)23(32)11-10-19-6-2-5-9-22(19)25(26,27)28/h2-11H,12-17H2,1H3
InChIKeyHJNFNEOIWVNPPM-UHFFFAOYSA-N
XLogP4.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-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 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 67224487) is 1-(2-acetylspiro[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-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is CC(=O)N1Cc2ccccc2C2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is HJNFNEOIWVNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-18(31)30-16-20-7-3-4-8-21(20)24(17-30)12-14-29(15-13-24)23(32)11-10-19-6-2-5-9-22(19)25(26,27)28/h2-11H,12-17H2,1H3.
What are the key properties of 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 442.48 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67224487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).