2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone

C20H24F3N3O — CID 56867276

IUPAC2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C20H24F3N3O/c1-15-11-24-26(12-15)14-19(27)25-10-4-5-16(13-25)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,11-12,16H,4-5,8-10,13-14H2,1H3
InChIKeyQBMHSUJCFJHAIY-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.08
Rot. Bonds5

About 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone

2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone (PubChem CID 56867276) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
PubChem CID56867276
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
SMILESCc1cnn(CC(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)c1
InChIInChI=1S/C20H24F3N3O/c1-15-11-24-26(12-15)14-19(27)25-10-4-5-16(13-25)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,11-12,16H,4-5,8-10,13-14H2,1H3
InChIKeyQBMHSUJCFJHAIY-UHFFFAOYSA-N
XLogP4.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95136879
2-hydroxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56866872
N,N-dimethyl-4-oxo-4-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butanamide
CID 42510380
(1-ethylpyrazol-4-yl)-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95556642
(3S)-N-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 95714573
2-(2-ethylimidazol-1-yl)-1-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95502354
2-methyl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 50976131
2-pyridin-3-yl-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 56881048
N-[2-oxo-2-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethyl]methanesulfonamide
CID 56880960
(4-methyl-1H-pyrrol-2-yl)-[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95476360
(3-methylimidazol-4-yl)-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56867190
1H-pyrazol-5-yl-[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 95399020

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone (CID 56867276) is 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone is Cc1cnn(CC(=O)N2CCCC(CCc3ccccc3C(F)(F)F)C2)c1.
What is the InChIKey of 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is QBMHSUJCFJHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-15-11-24-26(12-15)14-19(27)25-10-4-5-16(13-25)8-9-17-6-2-3-7-18(17)20(21,22)23/h2-3,6-7,11-12,16H,4-5,8-10,13-14H2,1H3.
What are the key properties of 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone?
2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 379.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 56867276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).