2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone

C20H21F6N3O — CID 100659071

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H21F6N3O/c1-12-17(10-18(30)28-8-4-6-15(11-28)20(24,25)26)13(2)29(27-12)16-7-3-5-14(9-16)19(21,22)23/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyZFOJBYVOLWAQKO-OAHLLOKOSA-N
MW433.40 g/mol
LogP4.85
Rot. Bonds3

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 100659071) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID100659071
Molecular FormulaC20H21F6N3O
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H21F6N3O/c1-12-17(10-18(30)28-8-4-6-15(11-28)20(24,25)26)13(2)29(27-12)16-7-3-5-14(9-16)19(21,22)23/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyZFOJBYVOLWAQKO-OAHLLOKOSA-N
XLogP4.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-2-oxoacetamide
CID 60517851
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55702558
2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586009
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55756866
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 78883964
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55702467
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 78884584
2-(4-chlorophenyl)-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]acetohydrazide
CID 55702683
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 167844133
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 100659071) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)N1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is ZFOJBYVOLWAQKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F6N3O/c1-12-17(10-18(30)28-8-4-6-15(11-28)20(24,25)26)13(2)29(27-12)16-7-3-5-14(9-16)19(21,22)23/h3,5,7,9,15H,4,6,8,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 433.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 100659071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).