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

C24H21F6NO7 — CID 71656212

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
InChIKeySXHQLPHDBLTFPM-UHFFFAOYSA-N
MW549.42 g/mol
LogP4.72
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 71656212) has the molecular formula C24H21F6NO7 and a molecular weight of 549.42 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID71656212
Molecular FormulaC24H21F6NO7
Molecular Weight549.42 g/mol
Exact Mass549.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2
InChIKeySXHQLPHDBLTFPM-UHFFFAOYSA-N
XLogP4.72
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-(1,3-Benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]piperidin-4-ol
CID 3228747
1-(4-Benzo[1,3]dioxol-5-yl-4-hydroxy-piperidin-1-yl)-ethanone
CID 3228748
(E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one
CID 71579732
1,1-Bis(2H-1,3-benzodioxol-5-yl)-3-(diethylamino)-2-methylpropan-1-ol
CID 210709
(4-Benzo[1,3]dioxol-5-yl-4-hydroxy-piperidin-1-yl)-acetic acid cyclohexyl ester
CID 650497
1-(1,3-benzodioxol-5-yl)-3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol
CID 145958702
(E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one
CID 71579642
Benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 118721894
2,2,2-Trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 118721895
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-methoxymethyl]piperidine-1-carboxylate
CID 71656311
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methyl]piperidine-1-carboxylate
CID 71656312
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)methylidene]piperidine-1-carboxylate
CID 71656313

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)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 71656212) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]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)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(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)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is SXHQLPHDBLTFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,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)-hydroxymethyl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 549.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 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)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71656212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).