2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone

C20H27F3N2O3 — CID 141128694

IUPAC2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESC[C@@H]1CCCC(O)(C(C(=O)N2CCNCC2)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C20H27F3N2O3/c1-14-4-3-7-19(27,13-14)17(18(26)25-10-8-24-9-11-25)15-5-2-6-16(12-15)28-20(21,22)23/h2,5-6,12,14,17,24,27H,3-4,7-11,13H2,1H3/t14-,17?,19?/m1/s1
InChIKeyPWFWCVBZIYYNEU-ZCGYKAAXSA-N
MW400.44 g/mol
LogP3.04
Rot. Bonds4

About 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone

2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 141128694) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID141128694
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESC[C@@H]1CCCC(O)(C(C(=O)N2CCNCC2)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C20H27F3N2O3/c1-14-4-3-7-19(27,13-14)17(18(26)25-10-8-24-9-11-25)15-5-2-6-16(12-15)28-20(21,22)23/h2,5-6,12,14,17,24,27H,3-4,7-11,13H2,1H3/t14-,17?,19?/m1/s1
InChIKeyPWFWCVBZIYYNEU-ZCGYKAAXSA-N
XLogP3.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-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
1-(2,2-dimethylpiperazin-1-yl)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 69128368
(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
ethane;1-[(1S)-2-piperazin-1-yl-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 143036937
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
2-chloro-1-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105192
(3R)-3-methyl-1-[(1R)-3-(4-piperidin-1-ylpiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]propyl]cyclopentan-1-ol
CID 143037697
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193
tert-butyl-[1-[2-(1-hydroxycyclobutyl)-2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 69095599
1-[2-piperazin-1-yl-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]cyclobutan-1-ol;dihydrochloride
CID 68852208

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 141128694) is 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone is C[C@@H]1CCCC(O)(C(C(=O)N2CCNCC2)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is PWFWCVBZIYYNEU-ZCGYKAAXSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-14-4-3-7-19(27,13-14)17(18(26)25-10-8-24-9-11-25)15-5-2-6-16(12-15)28-20(21,22)23/h2,5-6,12,14,17,24,27H,3-4,7-11,13H2,1H3/t14-,17?,19?/m1/s1.
What are the key properties of 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone?
2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 400.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-hydroxy-3-methylcyclohexyl]-1-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 141128694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).