1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one

C24H27F3N2OS — CID 143857071

IUPAC1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCSN1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H27F3N2OS/c1-31-29-16-19-7-3-4-8-20(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/h2-9H,10-17H2,1H3
InChIKeyRMKSFZWXHDKWCO-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.29
Rot. Bonds4

About 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one

1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 143857071) has the molecular formula C24H27F3N2OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID143857071
Molecular FormulaC24H27F3N2OS
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCSN1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H27F3N2OS/c1-31-29-16-19-7-3-4-8-20(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/h2-9H,10-17H2,1H3
InChIKeyRMKSFZWXHDKWCO-UHFFFAOYSA-N
XLogP5.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
CID 58295807
2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865826
5-amino-1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one
CID 89148806
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
1-ethyl-5-(1-methoxyethenyl)-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-2-one
CID 89415874
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
2-methyl-9-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72939452
3-(2-aminophenyl)-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120611230
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
(5R)-7-(2-hydroxyethyl)-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97143697
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one (CID 143857071) is 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one is CSN1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is RMKSFZWXHDKWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2OS/c1-31-29-16-19-7-3-4-8-20(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/h2-9H,10-17H2,1H3.
What are the key properties of 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one?
1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 448.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 143857071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).