4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C37H38FN3O8 — CID 25124705

IUPAC4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C37H38FN3O8/c1-24(47-36(45)48-29-10-6-3-7-11-29)46-35(44)37(34(42)43)18-20-41(21-19-37)23-25-12-14-27(15-13-25)32-39-33(49-40-32)28-16-17-30(31(38)22-28)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,29H,3,6-7,10-11,18-21,23H2,1H3,(H,42,43)
InChIKeyNCOKXTQFUJOWSU-UHFFFAOYSA-N
MW671.72 g/mol
LogP7.25
Rot. Bonds10

About 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25124705) has the molecular formula C37H38FN3O8 and a molecular weight of 671.72 g/mol. Its IUPAC name is 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID25124705
Molecular FormulaC37H38FN3O8
Molecular Weight671.72 g/mol
Exact Mass671.26
IUPAC Name4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C37H38FN3O8/c1-24(47-36(45)48-29-10-6-3-7-11-29)46-35(44)37(34(42)43)18-20-41(21-19-37)23-25-12-14-27(15-13-25)32-39-33(49-40-32)28-16-17-30(31(38)22-28)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,29H,3,6-7,10-11,18-21,23H2,1H3,(H,42,43)
InChIKeyNCOKXTQFUJOWSU-UHFFFAOYSA-N
XLogP7.25
TPSA141.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25124705) is 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CC(OC(=O)OC1CCCCC1)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NCOKXTQFUJOWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O8/c1-24(47-36(45)48-29-10-6-3-7-11-29)46-35(44)37(34(42)43)18-20-41(21-19-37)23-25-12-14-27(15-13-25)32-39-33(49-40-32)28-16-17-30(31(38)22-28)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,29H,3,6-7,10-11,18-21,23H2,1H3,(H,42,43).
What are the key properties of 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 671.72 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25124705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).