1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C19H19Cl2F3N2O3S — CID 70802329

IUPAC1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=C(Cl)C=C(Cl)C2)CC1
InChIInChI=1S/C19H19Cl2F3N2O3S/c20-15-10-16(21)12-17(11-15)30(28,29)26-7-5-25(6-8-26)18(27)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-11,17H,5-9,12H2
InChIKeyKVCUJRLUSWARIN-UHFFFAOYSA-N
MW483.34 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 70802329) has the molecular formula C19H19Cl2F3N2O3S and a molecular weight of 483.34 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID70802329
Molecular FormulaC19H19Cl2F3N2O3S
Molecular Weight483.34 g/mol
Exact Mass482.04
IUPAC Name1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=C(Cl)C=C(Cl)C2)CC1
InChIInChI=1S/C19H19Cl2F3N2O3S/c20-15-10-16(21)12-17(11-15)30(28,29)26-7-5-25(6-8-26)18(27)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-11,17H,5-9,12H2
InChIKeyKVCUJRLUSWARIN-UHFFFAOYSA-N
XLogP3.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23654881
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
CID 110804732
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 95613238
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 119646509
1-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]imidazolidin-2-one
CID 155234103
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 70802329) is 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)C2C=C(Cl)C=C(Cl)C2)CC1.
What is the InChIKey of 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KVCUJRLUSWARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2O3S/c20-15-10-16(21)12-17(11-15)30(28,29)26-7-5-25(6-8-26)18(27)9-13-1-3-14(4-2-13)19(22,23)24/h1-4,10-11,17H,5-9,12H2.
What are the key properties of 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 483.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorocyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 70802329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).