1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione

C21H24F3N3O2 — CID 46651984

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-12-8-13(2)11-26(10-12)20(29)19(28)18-14(3)25-27(15(18)4)17-7-5-6-16(9-17)21(22,23)24/h5-7,9,12-13H,8,10-11H2,1-4H3
InChIKeyFHUCSRCQJVHRKD-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.20
Rot. Bonds3

About 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione

1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione (PubChem CID 46651984) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
PubChem CID46651984
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C21H24F3N3O2/c1-12-8-13(2)11-26(10-12)20(29)19(28)18-14(3)25-27(15(18)4)17-7-5-6-16(9-17)21(22,23)24/h5-7,9,12-13H,8,10-11H2,1-4H3
InChIKeyFHUCSRCQJVHRKD-UHFFFAOYSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxoacetate
CID 7131608
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 56522316
1-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55974858
N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 42921507
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 38148105
N-[(3-chlorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxoacetamide
CID 24545214
1-(3,5-dimethylpiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 42893000
N-(3,4-dihydro-2H-chromen-4-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46664285
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
CID 51558538
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(3-sulfamoylphenyl)acetamide
CID 27005890

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione (CID 46651984) is 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione?
The InChIKey is FHUCSRCQJVHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-12-8-13(2)11-26(10-12)20(29)19(28)18-14(3)25-27(15(18)4)17-7-5-6-16(9-17)21(22,23)24/h5-7,9,12-13H,8,10-11H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione?
1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione has a molecular weight of 407.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethane-1,2-dione is sourced from PubChem (CID 46651984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).