[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

C25H19Cl4NO3 — CID 22475141

IUPAC[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC(c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)O2)N1CCCCC1
InChIInChI=1S/C25H19Cl4NO3/c26-18-9-16(10-19(27)13-18)25(17-11-20(28)14-21(29)12-17)32-22-5-4-15(8-23(22)33-25)24(31)30-6-2-1-3-7-30/h4-5,8-14H,1-3,6-7H2
InChIKeyYQKPPXZFPFSGMC-UHFFFAOYSA-N
MW523.24 g/mol
LogP7.60
Rot. Bonds3

About [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone

[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (PubChem CID 22475141) has the molecular formula C25H19Cl4NO3 and a molecular weight of 523.24 g/mol. Its IUPAC name is [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
PubChem CID22475141
Molecular FormulaC25H19Cl4NO3
Molecular Weight523.24 g/mol
Exact Mass521.01
IUPAC Name[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC(c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)O2)N1CCCCC1
InChIInChI=1S/C25H19Cl4NO3/c26-18-9-16(10-19(27)13-18)25(17-11-20(28)14-21(29)12-17)32-22-5-4-15(8-23(22)33-25)24(31)30-6-2-1-3-7-30/h4-5,8-14H,1-3,6-7H2
InChIKeyYQKPPXZFPFSGMC-UHFFFAOYSA-N
XLogP7.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.24
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(2,2-diphenyl-1,3-benzodioxol-5-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 10455267
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
CID 11701530
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
(2,2-diphenyl-1,3-benzodioxol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 10027967
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone (CID 22475141) is [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is O=C(c1ccc2c(c1)OC(c1cc(Cl)cc(Cl)c1)(c1cc(Cl)cc(Cl)c1)O2)N1CCCCC1.
What is the InChIKey of [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is YQKPPXZFPFSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl4NO3/c26-18-9-16(10-19(27)13-18)25(17-11-20(28)14-21(29)12-17)32-22-5-4-15(8-23(22)33-25)24(31)30-6-2-1-3-7-30/h4-5,8-14H,1-3,6-7H2.
What are the key properties of [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone?
[2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 523.24 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(3,5-dichlorophenyl)-1,3-benzodioxol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 22475141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).