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

C25H18F5NO3 — CID 22475030

IUPAC[2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1
InChIInChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2
InChIKeySJMBODNIXZRCSX-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.68
Rot. Bonds3

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

[2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (PubChem CID 22475030) has the molecular formula C25H18F5NO3 and a molecular weight of 475.41 g/mol. Its IUPAC name is [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
PubChem CID22475030
Molecular FormulaC25H18F5NO3
Molecular Weight475.41 g/mol
Exact Mass475.12
IUPAC Name[2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1
InChIInChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2
InChIKeySJMBODNIXZRCSX-UHFFFAOYSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.68
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-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
4-[3-[4-(4-Fluorophenyl)piperidin-1-yl]carbonylphenoxy]benzamide
CID 133107908
4-[(S)-((2S,5R)-4-Benzo[1,3]dioxol-5-ylmethyl-2,5-dimethyl-piperazin-1-yl)-phenyl-methyl]-N,N-diethyl-benzamide
CID 9871102
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (CID 22475030) is [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1.
What is the InChIKey of [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is SJMBODNIXZRCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2.
What are the key properties of [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
[2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 475.41 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(2,4-difluorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).