2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine

C18H16F6N2O4S2 — CID 53305234

IUPAC2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CC(c2ccccc2)N(S(=O)(=O)C(F)(F)F)CC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F6N2O4S2/c19-17(20,21)31(27,28)25-12-16(14-9-5-2-6-10-14)26(32(29,30)18(22,23)24)11-15(25)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2
InChIKeyFJTCDBFHQVINHB-UHFFFAOYSA-N
MW502.46 g/mol
LogP3.79
Rot. Bonds4

About 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine

2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine (PubChem CID 53305234) has the molecular formula C18H16F6N2O4S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine.

Molecular Properties

Compound Name2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine
PubChem CID53305234
Molecular FormulaC18H16F6N2O4S2
Molecular Weight502.46 g/mol
Exact Mass502.05
IUPAC Name2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CC(c2ccccc2)N(S(=O)(=O)C(F)(F)F)CC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F6N2O4S2/c19-17(20,21)31(27,28)25-12-16(14-9-5-2-6-10-14)26(32(29,30)18(22,23)24)11-15(25)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2
InChIKeyFJTCDBFHQVINHB-UHFFFAOYSA-N
XLogP3.79
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine?
The IUPAC name of 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine (CID 53305234) is 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine.
What is the SMILES notation for 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine?
The canonical SMILES for 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine is O=S(=O)(N1CC(c2ccccc2)N(S(=O)(=O)C(F)(F)F)CC1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine?
The InChIKey is FJTCDBFHQVINHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O4S2/c19-17(20,21)31(27,28)25-12-16(14-9-5-2-6-10-14)26(32(29,30)18(22,23)24)11-15(25)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2.
What are the key properties of 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine?
2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine has a molecular weight of 502.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine is sourced from PubChem (CID 53305234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).