1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C16H21F3N2O3S — CID 18200302

IUPAC1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-25(23,24)21-8-6-13(7-9-21)15(22)20-11-12-4-3-5-14(10-12)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H,20,22)
InChIKeyPNTVKDUVSDFYLN-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.38
Rot. Bonds5

About 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 18200302) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID18200302
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-2-25(23,24)21-8-6-13(7-9-21)15(22)20-11-12-4-3-5-14(10-12)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H,20,22)
InChIKeyPNTVKDUVSDFYLN-UHFFFAOYSA-N
XLogP2.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 18200302) is 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is PNTVKDUVSDFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-2-25(23,24)21-8-6-13(7-9-21)15(22)20-11-12-4-3-5-14(10-12)16(17,18)19/h3-5,10,13H,2,6-9,11H2,1H3,(H,20,22).
What are the key properties of 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 18200302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).