2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide

C21H25Cl2F3N2OS — CID 143508559

IUPAC2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide
SMILESCCNS(=O)C(F)(F)F.Cc1ccc(N2CCCCC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2N.C3H6F3NOS/c1-13-5-8-15(9-6-13)21-11-3-2-4-18(21)16-10-7-14(19)12-17(16)20;1-2-7-9(8)3(4,5)6/h5-10,12,18H,2-4,11H2,1H3;7H,2H2,1H3
InChIKeyKGVZCVGSWKACLY-UHFFFAOYSA-N
MW481.41 g/mol
LogP6.81
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide

2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide (PubChem CID 143508559) has the molecular formula C21H25Cl2F3N2OS and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide
PubChem CID143508559
Molecular FormulaC21H25Cl2F3N2OS
Molecular Weight481.41 g/mol
Exact Mass480.10
IUPAC Name2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide
SMILESCCNS(=O)C(F)(F)F.Cc1ccc(N2CCCCC2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2N.C3H6F3NOS/c1-13-5-8-15(9-6-13)21-11-3-2-4-18(21)16-10-7-14(19)12-17(16)20;1-2-7-9(8)3(4,5)6/h5-10,12,18H,2-4,11H2,1H3;7H,2H2,1H3
InChIKeyKGVZCVGSWKACLY-UHFFFAOYSA-N
XLogP6.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)cyclopropanesulfonamide
CID 46216704
((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methanamine
CID 46229782
2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethanamine
CID 46229896
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isopentylpiperidine-3-sulfonamide
CID 46216705
(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-N-isobutylpiperidine-3-sulfonamide
CID 46216706
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)propane-1-sulfonamide
CID 46229827
N-(((3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methyl)cyclopropanesulfonamide
CID 46229828
N-(2-(1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethyl)cyclopropanesulfonamide
CID 46229971
(3R,6S)-1-(4-chlorophenyl)-N-cyclohexyl-6-(2,4-dichlorophenyl)piperidine-3-sulfonamide
CID 46230124
N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-4-(2-piperidin-3-ylethyl)aniline
CID 68325662
N-[[4-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-2-yl]methyl]phenyl]methyl]methanesulfonamide
CID 163655849
N-[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]aniline
CID 101401390

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide (CID 143508559) is 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide is CCNS(=O)C(F)(F)F.Cc1ccc(N2CCCCC2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide?
The InChIKey is KGVZCVGSWKACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N.C3H6F3NOS/c1-13-5-8-15(9-6-13)21-11-3-2-4-18(21)16-10-7-14(19)12-17(16)20;1-2-7-9(8)3(4,5)6/h5-10,12,18H,2-4,11H2,1H3;7H,2H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide?
2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide has a molecular weight of 481.41 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(4-methylphenyl)piperidine;N-ethyl-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 143508559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).