1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine

C20H23F3N2O2S — CID 2324329

IUPAC1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
SMILESO=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)28(26,27)16-15-24-11-13-25(14-12-24)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyNPCLBDQCHOBEPM-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.33
Rot. Bonds6

About 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine

1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine (PubChem CID 2324329) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
PubChem CID2324329
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
SMILESO=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)28(26,27)16-15-24-11-13-25(14-12-24)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2
InChIKeyNPCLBDQCHOBEPM-UHFFFAOYSA-N
XLogP3.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine (CID 2324329) is 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine is O=S(=O)(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine?
The InChIKey is NPCLBDQCHOBEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c21-20(22,23)28(26,27)16-15-24-11-13-25(14-12-24)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2.
What are the key properties of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine?
1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine has a molecular weight of 412.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine is sourced from PubChem (CID 2324329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).