1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

C23H20F6N2O6 — CID 71656416

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H20F6N2O6/c24-22(25,26)20(23(27,28)29)37-21(32)31-7-5-30(6-8-31)19(13-1-3-15-17(9-13)35-11-33-15)14-2-4-16-18(10-14)36-12-34-16/h1-4,9-10,19-20H,5-8,11-12H2
InChIKeyJHQPFZLAYNFZTC-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.48
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 71656416) has the molecular formula C23H20F6N2O6 and a molecular weight of 534.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID71656416
Molecular FormulaC23H20F6N2O6
Molecular Weight534.41 g/mol
Exact Mass534.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H20F6N2O6/c24-22(25,26)20(23(27,28)29)37-21(32)31-7-5-30(6-8-31)19(13-1-3-15-17(9-13)35-11-33-15)14-2-4-16-18(10-14)36-12-34-16/h1-4,9-10,19-20H,5-8,11-12H2
InChIKeyJHQPFZLAYNFZTC-UHFFFAOYSA-N
XLogP4.48
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate (CID 71656416) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JHQPFZLAYNFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O6/c24-22(25,26)20(23(27,28)29)37-21(32)31-7-5-30(6-8-31)19(13-1-3-15-17(9-13)35-11-33-15)14-2-4-16-18(10-14)36-12-34-16/h1-4,9-10,19-20H,5-8,11-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 534.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).