N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide

C22H26F2N2O3S — CID 78844988

IUPACN-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(F)cc2F)(c2ccccc2)CC1
InChIInChI=1S/C22H26F2N2O3S/c1-3-30(28,29)26-13-11-22(12-14-26,18-7-5-4-6-8-18)21(27)25(2)16-17-9-10-19(23)15-20(17)24/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyKYOKZQVMNYNVET-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.31
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide (PubChem CID 78844988) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide
PubChem CID78844988
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(F)cc2F)(c2ccccc2)CC1
InChIInChI=1S/C22H26F2N2O3S/c1-3-30(28,29)26-13-11-22(12-14-26,18-7-5-4-6-8-18)21(27)25(2)16-17-9-10-19(23)15-20(17)24/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyKYOKZQVMNYNVET-UHFFFAOYSA-N
XLogP3.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-N-[(2-fluorophenyl)methyl]-N-methyl-4-phenylpiperidine-4-carboxamide
CID 78816390
1-ethylsulfonyl-N-methyl-N-[(4-methylphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 78816373
3-[(1-ethylsulfonyl-4-phenylpiperidine-4-carbonyl)-methylamino]propanoic acid
CID 119362379
1-ethylsulfonyl-N-methyl-4-phenyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
CID 86969245
N-(2-ethoxy-4-fluorophenyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78892545
1-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 55329322
N-[(2,4-difluorophenyl)methyl]-4-ethyl-N-methylpiperidine-4-carboxamide
CID 63128461
1-ethylsulfonyl-N-methyl-4-phenyl-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119554609
1-amino-N-[(2,4-difluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119278393
N-methyl-N-[(2-methylphenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 134028500
N-[(2,4-difluorophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide;hydrochloride
CID 119702993
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-piperidin-1-ylsulfonylbenzamide
CID 55549584

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide (CID 78844988) is N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)N(C)Cc2ccc(F)cc2F)(c2ccccc2)CC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is KYOKZQVMNYNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-3-30(28,29)26-13-11-22(12-14-26,18-7-5-4-6-8-18)21(27)25(2)16-17-9-10-19(23)15-20(17)24/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-ethylsulfonyl-N-methyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 78844988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).