[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

C24H23F2N3O4 — CID 42832209

IUPAC[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(F)cc2F)n1)N1CCCC1
InChIInChI=1S/C24H23F2N3O4/c25-18-5-4-17(19(26)10-18)12-28(11-16-3-6-21-22(9-16)33-15-32-21)13-23-27-20(14-31-23)24(30)29-7-1-2-8-29/h3-6,9-10,14H,1-2,7-8,11-13,15H2
InChIKeyJIIOPWSXZXDIIN-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.12
Rot. Bonds7

About [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone

[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42832209) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42832209
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(F)cc2F)n1)N1CCCC1
InChIInChI=1S/C24H23F2N3O4/c25-18-5-4-17(19(26)10-18)12-28(11-16-3-6-21-22(9-16)33-15-32-21)13-23-27-20(14-31-23)24(30)29-7-1-2-8-29/h3-6,9-10,14H,1-2,7-8,11-13,15H2
InChIKeyJIIOPWSXZXDIIN-UHFFFAOYSA-N
XLogP4.12
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42830809
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155594
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
[2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833103
[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46000417
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829541
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone (CID 42832209) is [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(F)cc2F)n1)N1CCCC1.
What is the InChIKey of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JIIOPWSXZXDIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c25-18-5-4-17(19(26)10-18)12-28(11-16-3-6-21-22(9-16)33-15-32-21)13-23-27-20(14-31-23)24(30)29-7-1-2-8-29/h3-6,9-10,14H,1-2,7-8,11-13,15H2.
What are the key properties of [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone?
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 455.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42832209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).