[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

C25H20F3NO3 — CID 22475102

IUPAC[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1
InChIInChI=1S/C25H20F3NO3/c26-18-8-4-16(5-9-18)25(17-6-10-19(27)11-7-17)31-22-14-20(21(28)15-23(22)32-25)24(30)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2
InChIKeySOMVVAYJNDYGDM-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.40
Rot. Bonds3

About [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (PubChem CID 22475102) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
PubChem CID22475102
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1
InChIInChI=1S/C25H20F3NO3/c26-18-8-4-16(5-9-18)25(17-6-10-19(27)11-7-17)31-22-14-20(21(28)15-23(22)32-25)24(30)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2
InChIKeySOMVVAYJNDYGDM-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9117011
(2,2-Bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]dioxol-5-yl)(piperidin-1-yl)methanone
CID 22475030
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226
1,3-benzodioxol-5-yl(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 661117
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
Morpholine, 4-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785894
N,N-Diethyl-3,4-methylenedioxybenzamide
CID 27480

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (CID 22475102) is [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1.
What is the InChIKey of [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is SOMVVAYJNDYGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3/c26-18-8-4-16(5-9-18)25(17-6-10-19(27)11-7-17)31-22-14-20(21(28)15-23(22)32-25)24(30)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2.
What are the key properties of [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
[6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 439.43 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2,2-bis(4-fluorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22475102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).