N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C22H33F3N2O3S — CID 55661600

IUPACN-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-5-6-13-26(16-22(23,24)25)20(28)17-11-14-27(15-12-17)31(29,30)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyLUNTVBKKGXQAEU-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.58
Rot. Bonds7

About N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 55661600) has the molecular formula C22H33F3N2O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID55661600
Molecular FormulaC22H33F3N2O3S
Molecular Weight462.58 g/mol
Exact Mass462.22
IUPAC NameN-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33F3N2O3S/c1-5-6-13-26(16-22(23,24)25)20(28)17-11-14-27(15-12-17)31(29,30)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyLUNTVBKKGXQAEU-UHFFFAOYSA-N
XLogP4.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 55661600) is N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is LUNTVBKKGXQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3S/c1-5-6-13-26(16-22(23,24)25)20(28)17-11-14-27(15-12-17)31(29,30)19-9-7-18(8-10-19)21(2,3)4/h7-10,17H,5-6,11-16H2,1-4H3.
What are the key properties of N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-tert-butylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55661600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).