N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

C21H27F3N4O4S — CID 55796204

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C21H27F3N4O4S/c1-14-12-18(28(26-14)20(2,3)4)25-19(29)15-8-10-27(11-9-15)33(30,31)17-7-5-6-16(13-17)32-21(22,23)24/h5-7,12-13,15H,8-11H2,1-4H3,(H,25,29)
InChIKeyKPAXHZLGANAQSD-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.88
Rot. Bonds5

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 55796204) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID55796204
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C21H27F3N4O4S/c1-14-12-18(28(26-14)20(2,3)4)25-19(29)15-8-10-27(11-9-15)33(30,31)17-7-5-6-16(13-17)32-21(22,23)24/h5-7,12-13,15H,8-11H2,1-4H3,(H,25,29)
InChIKeyKPAXHZLGANAQSD-UHFFFAOYSA-N
XLogP3.88
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
N-(5-methyl-2-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32697328
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55908059
N-pyridin-2-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25332101
N-(2-butylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55674493
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 55913562
N-quinolin-6-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55784367
N-[1-(4-methylphenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46673499
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55796302
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide (CID 55796204) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)n(C(C)(C)C)n1.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is KPAXHZLGANAQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4S/c1-14-12-18(28(26-14)20(2,3)4)25-19(29)15-8-10-27(11-9-15)33(30,31)17-7-5-6-16(13-17)32-21(22,23)24/h5-7,12-13,15H,8-11H2,1-4H3,(H,25,29).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 488.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55796204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).