N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C17H23F3N2O3S — CID 2571906

IUPACN-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-16(2,3)21-15(23)12-7-9-22(10-8-12)26(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,23)
InChIKeyCKJBWAKNEKXRRX-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.02
Rot. Bonds3

About N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 2571906) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID2571906
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC NameN-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-16(2,3)21-15(23)12-7-9-22(10-8-12)26(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,23)
InChIKeyCKJBWAKNEKXRRX-UHFFFAOYSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 2571906) is N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is CKJBWAKNEKXRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-16(2,3)21-15(23)12-7-9-22(10-8-12)26(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,23).
What are the key properties of N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2571906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).