1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C15H18F3N3O5S — CID 133414224

IUPAC1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(N2CCCC(C(=O)NCC(F)(F)F)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O5S/c1-27(25,26)12-6-2-5-11(13(12)21(23)24)20-7-3-4-10(8-20)14(22)19-9-15(16,17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,22)
InChIKeyZMTWERMCDMERNT-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.89
Rot. Bonds5

About 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 133414224) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID133414224
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Name1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1cccc(N2CCCC(C(=O)NCC(F)(F)F)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H18F3N3O5S/c1-27(25,26)12-6-2-5-11(13(12)21(23)24)20-7-3-4-10(8-20)14(22)19-9-15(16,17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,22)
InChIKeyZMTWERMCDMERNT-UHFFFAOYSA-N
XLogP1.89
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
1-(3-fluoro-5-methoxy-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133341208
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
(3R)-1-(3-nitroimidazo[1,2-a]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 100626150
N-propyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine-3-carboxamide
CID 49431253
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 133414224) is 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CS(=O)(=O)c1cccc(N2CCCC(C(=O)NCC(F)(F)F)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is ZMTWERMCDMERNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-27(25,26)12-6-2-5-11(13(12)21(23)24)20-7-3-4-10(8-20)14(22)19-9-15(16,17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,22).
What are the key properties of 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 133414224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).