1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide

C17H23F3N2O4S — CID 55546062

IUPAC1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-27(24,25)22-9-3-2-4-15(22)16(23)21-10-13-5-7-14(8-6-13)11-26-12-17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H,21,23)
InChIKeyOKAZJDKVPJYROH-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.20
Rot. Bonds7

About 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide

1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide (PubChem CID 55546062) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
PubChem CID55546062
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-27(24,25)22-9-3-2-4-15(22)16(23)21-10-13-5-7-14(8-6-13)11-26-12-17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H,21,23)
InChIKeyOKAZJDKVPJYROH-UHFFFAOYSA-N
XLogP2.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide (CID 55546062) is 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide is CS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide?
The InChIKey is OKAZJDKVPJYROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-27(24,25)22-9-3-2-4-15(22)16(23)21-10-13-5-7-14(8-6-13)11-26-12-17(18,19)20/h5-8,15H,2-4,9-12H2,1H3,(H,21,23).
What are the key properties of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide?
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 55546062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).