1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone

C21H29F3N2O3 — CID 69128368

IUPAC1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)CNCCN1C(=O)C(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C21H29F3N2O3/c1-19(2)14-25-11-12-26(19)18(27)17(20(28)9-4-3-5-10-20)15-7-6-8-16(13-15)29-21(22,23)24/h6-8,13,17,25,28H,3-5,9-12,14H2,1-2H3
InChIKeyJHOYLXYJOGBBLP-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.57
Rot. Bonds4

About 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone

1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 69128368) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID69128368
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)CNCCN1C(=O)C(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1
InChIInChI=1S/C21H29F3N2O3/c1-19(2)14-25-11-12-26(19)18(27)17(20(28)9-4-3-5-10-20)15-7-6-8-16(13-15)29-21(22,23)24/h6-8,13,17,25,28H,3-5,9-12,14H2,1-2H3
InChIKeyJHOYLXYJOGBBLP-UHFFFAOYSA-N
XLogP3.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 141128694
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
2,2-dimethyl-1-[3-(trifluoromethoxy)phenyl]piperazine
CID 175262358
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 144586380
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193
1-[(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171293140
1-[(1S)-2-[4-(methylamino)piperidin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 68853169

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 69128368) is 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone is CC1(C)CNCCN1C(=O)C(c1cccc(OC(F)(F)F)c1)C1(O)CCCCC1.
What is the InChIKey of 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JHOYLXYJOGBBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-19(2)14-25-11-12-26(19)18(27)17(20(28)9-4-3-5-10-20)15-7-6-8-16(13-15)29-21(22,23)24/h6-8,13,17,25,28H,3-5,9-12,14H2,1-2H3.
What are the key properties of 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 414.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 69128368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).