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

C25H23F6NO7 — CID 71656311

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate
SMILESCOC(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H23F6NO7/c1-34-23(15-2-4-17-19(10-15)37-12-35-17,16-3-5-18-20(11-16)38-13-36-18)14-6-8-32(9-7-14)22(33)39-21(24(26,27)28)25(29,30)31/h2-5,10-11,14,21H,6-9,12-13H2,1H3
InChIKeyGDWCAHSCKGGICR-UHFFFAOYSA-N
MW563.45 g/mol
LogP5.38
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate (PubChem CID 71656311) has the molecular formula C25H23F6NO7 and a molecular weight of 563.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate
PubChem CID71656311
Molecular FormulaC25H23F6NO7
Molecular Weight563.45 g/mol
Exact Mass563.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate
SMILESCOC(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C25H23F6NO7/c1-34-23(15-2-4-17-19(10-15)37-12-35-17,16-3-5-18-20(11-16)38-13-36-18)14-6-8-32(9-7-14)22(33)39-21(24(26,27)28)25(29,30)31/h2-5,10-11,14,21H,6-9,12-13H2,1H3
InChIKeyGDWCAHSCKGGICR-UHFFFAOYSA-N
XLogP5.38
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 55.38
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)-methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate (CID 71656311) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate is COC(c1ccc2c(c1)OCO2)(c1ccc2c(c1)OCO2)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate?
The InChIKey is GDWCAHSCKGGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO7/c1-34-23(15-2-4-17-19(10-15)37-12-35-17,16-3-5-18-20(11-16)38-13-36-18)14-6-8-32(9-7-14)22(33)39-21(24(26,27)28)25(29,30)31/h2-5,10-11,14,21H,6-9,12-13H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate has a molecular weight of 563.45 g/mol, XLogP of 5.38, 5 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)-methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71656311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).