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

C32H30FN3O7 — CID 25124370

IUPAC4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(=O)OC(C)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H30FN3O7/c1-20(37)41-21(2)42-31(40)32(30(38)39)14-16-36(17-15-32)19-22-8-10-24(11-9-22)28-34-29(43-35-28)25-12-13-26(27(33)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19H2,1-2H3,(H,38,39)
InChIKeyNXWPYERQKDTFKX-UHFFFAOYSA-N
MW587.60 g/mol
LogP5.33
Rot. Bonds9

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

4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25124370) has the molecular formula C32H30FN3O7 and a molecular weight of 587.60 g/mol. Its IUPAC name is 4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID25124370
Molecular FormulaC32H30FN3O7
Molecular Weight587.60 g/mol
Exact Mass587.21
IUPAC Name4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(=O)OC(C)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H30FN3O7/c1-20(37)41-21(2)42-31(40)32(30(38)39)14-16-36(17-15-32)19-22-8-10-24(11-9-22)28-34-29(43-35-28)25-12-13-26(27(33)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19H2,1-2H3,(H,38,39)
InChIKeyNXWPYERQKDTFKX-UHFFFAOYSA-N
XLogP5.33
TPSA132.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-acetyloxyethoxycarbonyl)-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-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25124370) is 4-(1-acetyloxyethoxycarbonyl)-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-acetyloxyethoxycarbonyl)-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-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CC(=O)OC(C)OC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of 4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NXWPYERQKDTFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O7/c1-20(37)41-21(2)42-31(40)32(30(38)39)14-16-36(17-15-32)19-22-8-10-24(11-9-22)28-34-29(43-35-28)25-12-13-26(27(33)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19H2,1-2H3,(H,38,39).
What are the key properties of 4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 587.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyloxyethoxycarbonyl)-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25124370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).