[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C18H21F3N2O3S — CID 8925205

IUPAC[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-8-4-5-9-16(15)27(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h1-2,4-5,8-9,14H,3,6-7,10-13H2/t14-/m0/s1
InChIKeyJLUYEKJPJSHWRU-AWEZNQCLSA-N
MW402.44 g/mol
LogP2.89
Rot. Bonds3

About [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 8925205) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID8925205
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O3S/c19-18(20,21)15-8-4-5-9-16(15)27(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h1-2,4-5,8-9,14H,3,6-7,10-13H2/t14-/m0/s1
InChIKeyJLUYEKJPJSHWRU-AWEZNQCLSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 24517550
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
[(1R)-cyclohex-3-en-1-yl]-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 40818302
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 52508580
4-[(1R)-cyclohex-3-ene-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32501701
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 8925205) is [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is JLUYEKJPJSHWRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c19-18(20,21)15-8-4-5-9-16(15)27(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h1-2,4-5,8-9,14H,3,6-7,10-13H2/t14-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 402.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8925205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).