1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate

C25H23F6NO6 — CID 118098581

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)COC3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H23F6NO6/c26-24(27,28)21(25(29,30)31)38-22(33)32-7-5-16(6-8-32)23(34,17-2-1-14-11-35-12-15(14)9-17)18-3-4-19-20(10-18)37-13-36-19/h1-4,9-10,16,21,34H,5-8,11-13H2
InChIKeyBLBLIVQDXZDYIZ-UHFFFAOYSA-N
MW547.45 g/mol
LogP5.02
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 118098581) has the molecular formula C25H23F6NO6 and a molecular weight of 547.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID118098581
Molecular FormulaC25H23F6NO6
Molecular Weight547.45 g/mol
Exact Mass547.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)COC3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H23F6NO6/c26-24(27,28)21(25(29,30)31)38-22(33)32-7-5-16(6-8-32)23(34,17-2-1-14-11-35-12-15(14)9-17)18-3-4-19-20(10-18)37-13-36-19/h1-4,9-10,16,21,34H,5-8,11-13H2
InChIKeyBLBLIVQDXZDYIZ-UHFFFAOYSA-N
XLogP5.02
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 118098581) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)COC3)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is BLBLIVQDXZDYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO6/c26-24(27,28)21(25(29,30)31)38-22(33)32-7-5-16(6-8-32)23(34,17-2-1-14-11-35-12-15(14)9-17)18-3-4-19-20(10-18)37-13-36-19/h1-4,9-10,16,21,34H,5-8,11-13H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 547.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[1,3-benzodioxol-5-yl-(1,3-dihydro-2-benzofuran-5-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).