1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H18F3N5O — CID 136530452

IUPAC1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccnc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-11-2-6-20-15(21-11)12-3-7-23(8-4-12)14(25)10-24-9-5-13(22-24)16(17,18)19/h2,5-6,9,12H,3-4,7-8,10H2,1H3
InChIKeyIGLPJAIHDKPPFT-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 136530452) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID136530452
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1ccnc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-11-2-6-20-15(21-11)12-3-7-23(8-4-12)14(25)10-24-9-5-13(22-24)16(17,18)19/h2,5-6,9,12H,3-4,7-8,10H2,1H3
InChIKeyIGLPJAIHDKPPFT-UHFFFAOYSA-N
XLogP2.41
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
N-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674149
1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 9463990
2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
3-cyclohexyl-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246565
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 95313726
6-methyl-2-[2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 110103740
2-fluoro-2-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]acetic acid
CID 146143204
4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 119251468
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155944740

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 136530452) is 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1ccnc(C2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is IGLPJAIHDKPPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-11-2-6-20-15(21-11)12-3-7-23(8-4-12)14(25)10-24-9-5-13(22-24)16(17,18)19/h2,5-6,9,12H,3-4,7-8,10H2,1H3.
What are the key properties of 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 353.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 136530452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).