3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide

C23H21F3N4O3 — CID 46592748

IUPAC3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C23H21F3N4O3/c1-13-19(14(2)30(29-13)18-9-5-8-17(11-18)23(24,25)26)20(31)22(33)28-12-15-6-4-7-16(10-15)21(32)27-3/h4-11H,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyZGTNZEIULLXSHC-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.37
Rot. Bonds6

About 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide

3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide (PubChem CID 46592748) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
PubChem CID46592748
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C23H21F3N4O3/c1-13-19(14(2)30(29-13)18-9-5-8-17(11-18)23(24,25)26)20(31)22(33)28-12-15-6-4-7-16(10-15)21(32)27-3/h4-11H,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyZGTNZEIULLXSHC-UHFFFAOYSA-N
XLogP3.37
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
CID 55840563
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46542117
1-(4-fluorophenyl)-3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 25492307
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide
CID 24549114
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 55733995
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30184876
N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 25471794
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46592151
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
CID 51558538

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide (CID 46592748) is 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1.
What is the InChIKey of 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide?
The InChIKey is ZGTNZEIULLXSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-13-19(14(2)30(29-13)18-9-5-8-17(11-18)23(24,25)26)20(31)22(33)28-12-15-6-4-7-16(10-15)21(32)27-3/h4-11H,12H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide?
3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide has a molecular weight of 458.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 46592748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).