1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

C13H18F3N3O2 — CID 136566057

IUPAC1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCC(CO)(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-10-17-4-7-19(10)8-11(21)18-5-2-12(9-20,3-6-18)13(14,15)16/h4,7,20H,2-3,5-6,8-9H2,1H3
InChIKeyMALPJQZNDRFJIY-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.35
Rot. Bonds3

About 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 136566057) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID136566057
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCC(CO)(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O2/c1-10-17-4-7-19(10)8-11(21)18-5-2-12(9-20,3-6-18)13(14,15)16/h4,7,20H,2-3,5-6,8-9H2,1H3
InChIKeyMALPJQZNDRFJIY-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]piperidin-4-yl]ethanol
CID 56787475
(3S*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol
CID 56912514
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 110197507
(1R*,3S*)-7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 72890478
(3-Methoxy-7-azaspiro[3.5]nonan-7-yl)-(1-methylimidazol-2-yl)methanone
CID 110197967
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
(2S)-N-[2-ethyl-2-(hydroxymethyl)butyl]-N-methyl-2-(2-methylimidazol-1-yl)propanamide
CID 126433620
[1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]methanol
CID 55028950
Ethyl 1-[2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetyl]piperidine-4-carboxylate
CID 60500266
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 60500559
2-[1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]ethanol
CID 62355774
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124960

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 136566057) is 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1CCC(CO)(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is MALPJQZNDRFJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-10-17-4-7-19(10)8-11(21)18-5-2-12(9-20,3-6-18)13(14,15)16/h4,7,20H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 305.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 136566057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).