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

C20H25F3N2O2S+2 — CID 2324328

IUPAC1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH+](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/p+2
InChIKeyNPCLBDQCHOBEPM-UHFFFAOYSA-P
MW414.49 g/mol
LogP0.49
Rot. Bonds6

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

1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium (PubChem CID 2324328) has the molecular formula C20H25F3N2O2S+2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
PubChem CID2324328
Molecular FormulaC20H25F3N2O2S+2
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Name1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium
SMILESO=S(=O)(CC[NH+]1CC[NH+](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/p+2
InChIKeyNPCLBDQCHOBEPM-UHFFFAOYSA-P
XLogP0.49
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium (CID 2324328) is 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium is O=S(=O)(CC[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
The InChIKey is NPCLBDQCHOBEPM-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium?
1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium has a molecular weight of 414.49 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 2324328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).