2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide

C22H29F3N4O2S — CID 66643166

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2SCC(N)=O)cc(C(C)(C)C)n1C
InChIInChI=1S/C22H29F3N4O2S/c1-6-7-10-29-19(12-17(28(29)5)21(2,3)4)27-20(31)15-11-14(22(23,24)25)8-9-16(15)32-13-18(26)30/h8-9,11-12H,6-7,10,13H2,1-5H3,(H2,26,30)/b27-19-
InChIKeyQDRIZLFYAIRZRD-DIBXZPPDSA-N
MW470.56 g/mol
LogP4.26
Rot. Bonds7

About 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide

2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide (PubChem CID 66643166) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
PubChem CID66643166
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide
SMILESCCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2SCC(N)=O)cc(C(C)(C)C)n1C
InChIInChI=1S/C22H29F3N4O2S/c1-6-7-10-29-19(12-17(28(29)5)21(2,3)4)27-20(31)15-11-14(22(23,24)25)8-9-16(15)32-13-18(26)30/h8-9,11-12H,6-7,10,13H2,1-5H3,(H2,26,30)/b27-19-
InChIKeyQDRIZLFYAIRZRD-DIBXZPPDSA-N
XLogP4.26
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-(2-hydroxy-2-methylpropyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 66643176
[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 46929146
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-(trifluoromethyl)benzamide
CID 66697700
N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)-2-[(E)-1,1,1-trifluoropropan-2-ylideneamino]oxybenzamide
CID 45111720
N-(5-tert-butyl-1-methyl-2-propylpyrazol-3-ylidene)-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67546531
N-[5-tert-butyl-2-(3-methoxypropyl)-1-methylpyrazol-3-ylidene]-2-(3-hydroxy-3-methylbut-1-enyl)-5-(trifluoromethyl)benzamide
CID 67545553
N-[5-tert-butyl-1-methyl-2-(3,3,3-trifluoropropyl)pyrazol-3-ylidene]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 87087429
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
N-[5-tert-butyl-1-methyl-2-[[(5S)-5-methyloxolan-2-yl]methyl]pyrazol-3-ylidene]-2-methoxy-5-(trifluoromethyl)benzamide
CID 25261850
N-[5-tert-butyl-2-(cyclopropylmethyl)-1-methylpyrazol-3-ylidene]-2-(pyrazin-2-ylmethoxy)-5-(trifluoromethyl)benzamide
CID 66643266
2-[2-(tert-butylamino)ethoxy]-N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-5-(trifluoromethyl)benzamide
CID 46926833
N-[5-tert-butyl-1-methyl-2-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-ylidene]-2-(3-fluoro-3-methylbutoxy)-5-(trifluoromethyl)benzamide
CID 25261208

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide (CID 66643166) is 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide is CCCCn1/c(=N\C(=O)c2cc(C(F)(F)F)ccc2SCC(N)=O)cc(C(C)(C)C)n1C.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is QDRIZLFYAIRZRD-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-6-7-10-29-19(12-17(28(29)5)21(2,3)4)27-20(31)15-11-14(22(23,24)25)8-9-16(15)32-13-18(26)30/h8-9,11-12H,6-7,10,13H2,1-5H3,(H2,26,30)/b27-19-.
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 470.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).