cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate

C35H35FN4O8 — CID 90450364

IUPACcyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
SMILESCOC(=O)OC1(OC(=O)OC(=O)NC2CCCC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C35H35FN4O8/c1-44-33(42)46-35(47-34(43)45-32(41)37-27-9-5-6-10-27)17-19-40(20-18-35)22-23-11-13-25(14-12-23)30-38-31(48-39-30)26-15-16-28(29(36)21-26)24-7-3-2-4-8-24/h2-4,7-8,11-16,21,27H,5-6,9-10,17-20,22H2,1H3,(H,37,41)
InChIKeyJMNYMGXOFYZYJU-UHFFFAOYSA-N
MW658.68 g/mol
LogP7.09
Rot. Bonds8

About cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate

cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate (PubChem CID 90450364) has the molecular formula C35H35FN4O8 and a molecular weight of 658.68 g/mol. Its IUPAC name is cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate.

Molecular Properties

Compound Namecyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
PubChem CID90450364
Molecular FormulaC35H35FN4O8
Molecular Weight658.68 g/mol
Exact Mass658.24
IUPAC Namecyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
SMILESCOC(=O)OC1(OC(=O)OC(=O)NC2CCCC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C35H35FN4O8/c1-44-33(42)46-35(47-34(43)45-32(41)37-27-9-5-6-10-27)17-19-40(20-18-35)22-23-11-13-25(14-12-23)30-38-31(48-39-30)26-15-16-28(29(36)21-26)24-7-3-2-4-8-24/h2-4,7-8,11-16,21,27H,5-6,9-10,17-20,22H2,1H3,(H,37,41)
InChIKeyJMNYMGXOFYZYJU-UHFFFAOYSA-N
XLogP7.09
TPSA142.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclohexylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate
CID 90450080
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] (2-cyclopropyl-2-oxoethyl) carbonate
CID 90450282
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] phenacyl carbonate
CID 90450307
benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate
CID 90450419
[4-carboxyoxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] pentyl carbonate
CID 90450416
4-(2-amino-2-oxoethoxy)carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25127373
1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylpiperidine-4-carboxylic acid
CID 89026471
[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylpiperidine-4-carboxylic acid
CID 25126399
2-ethyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-3,3-dicarboxylic acid
CID 90450196
4-(butanoyloxymethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 25128028
[4-carboxyoxy-1-[[4-[5-[4-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450438

Frequently Asked Questions

What is the IUPAC name of cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate?
The IUPAC name of cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate (CID 90450364) is cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate.
What is the SMILES notation for cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate?
The canonical SMILES for cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate is COC(=O)OC1(OC(=O)OC(=O)NC2CCCC2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate?
The InChIKey is JMNYMGXOFYZYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O8/c1-44-33(42)46-35(47-34(43)45-32(41)37-27-9-5-6-10-27)17-19-40(20-18-35)22-23-11-13-25(14-12-23)30-38-31(48-39-30)26-15-16-28(29(36)21-26)24-7-3-2-4-8-24/h2-4,7-8,11-16,21,27H,5-6,9-10,17-20,22H2,1H3,(H,37,41).
What are the key properties of cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate?
cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate has a molecular weight of 658.68 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylcarbamoyl [1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-methoxycarbonyloxypiperidin-4-yl] carbonate is sourced from PubChem (CID 90450364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).