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

C17H23F3N2O4S — CID 30087660

IUPAC1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-27(24,25)22-8-6-15(7-9-22)16(23)21-10-13-2-4-14(5-3-13)11-26-12-17(18,19)20/h2-5,15H,6-12H2,1H3,(H,21,23)
InChIKeyXHOPXCVMPOSUGK-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.05
Rot. Bonds7

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

1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 30087660) 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-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID30087660
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-27(24,25)22-8-6-15(7-9-22)16(23)21-10-13-2-4-14(5-3-13)11-26-12-17(18,19)20/h2-5,15H,6-12H2,1H3,(H,21,23)
InChIKeyXHOPXCVMPOSUGK-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
4-N-phenyl-1-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 41199883
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47042053
N-[(4-fluorophenyl)methyl]-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxamide
CID 47070110
3-amino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119699212
N-[(3-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 5123401
N-[(3-chlorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603278
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 47002026
ethyl 1-[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156104
1-methylsulfonyl-N-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 95945588

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide (CID 30087660) is 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is XHOPXCVMPOSUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-27(24,25)22-8-6-15(7-9-22)16(23)21-10-13-2-4-14(5-3-13)11-26-12-17(18,19)20/h2-5,15H,6-12H2,1H3,(H,21,23).
What are the key properties of 1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 2.05, 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-4-carboxamide is sourced from PubChem (CID 30087660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).