cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone

C18H25F3N2O3S — CID 70802327

IUPACcyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)C2C=C(C(F)(F)F)C=CC2)CC1
InChIInChI=1S/C18H25F3N2O3S/c19-18(20,21)15-7-4-8-16(13-15)27(25,26)23-11-9-22(10-12-23)17(24)14-5-2-1-3-6-14/h4,7,13-14,16H,1-3,5-6,8-12H2
InChIKeyTZDDQQPBEZAWEF-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.86
Rot. Bonds3

About cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone

cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone (PubChem CID 70802327) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone
PubChem CID70802327
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Namecyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)C2C=C(C(F)(F)F)C=CC2)CC1
InChIInChI=1S/C18H25F3N2O3S/c19-18(20,21)15-7-4-8-16(13-15)27(25,26)23-11-9-22(10-12-23)17(24)14-5-2-1-3-6-14/h4,7,13-14,16H,1-3,5-6,8-12H2
InChIKeyTZDDQQPBEZAWEF-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone (CID 70802327) is cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)C2C=C(C(F)(F)F)C=CC2)CC1.
What is the InChIKey of cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is TZDDQQPBEZAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c19-18(20,21)15-7-4-8-16(13-15)27(25,26)23-11-9-22(10-12-23)17(24)14-5-2-1-3-6-14/h4,7,13-14,16H,1-3,5-6,8-12H2.
What are the key properties of cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone?
cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 70802327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).