2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C20H25F3N2O3S — CID 4812280

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O3S/c21-20(22,23)17-3-1-2-4-18(17)29(27,28)25-9-7-24(8-10-25)19(26)13-16-12-14-5-6-15(16)11-14/h1-4,14-16H,5-13H2
InChIKeyUFUSJNCXBKQYCU-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.36
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 4812280) has the molecular formula C20H25F3N2O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID4812280
Molecular FormulaC20H25F3N2O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H25F3N2O3S/c21-20(22,23)17-3-1-2-4-18(17)29(27,28)25-9-7-24(8-10-25)19(26)13-16-12-14-5-6-15(16)11-14/h1-4,14-16H,5-13H2
InChIKeyUFUSJNCXBKQYCU-UHFFFAOYSA-N
XLogP3.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone 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 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 4812280) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is UFUSJNCXBKQYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S/c21-20(22,23)17-3-1-2-4-18(17)29(27,28)25-9-7-24(8-10-25)19(26)13-16-12-14-5-6-15(16)11-14/h1-4,14-16H,5-13H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 430.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4812280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).