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

C34H35FN4O6 — CID 25127374

IUPAC4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCCCNC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C34H35FN4O6/c1-2-3-17-36-29(40)22-44-33(43)34(32(41)42)15-18-39(19-16-34)21-23-9-11-25(12-10-23)30-37-31(45-38-30)26-13-14-27(28(35)20-26)24-7-5-4-6-8-24/h4-14,20H,2-3,15-19,21-22H2,1H3,(H,36,40)(H,41,42)
InChIKeyAWPDQWZQQGMQMM-UHFFFAOYSA-N
MW614.67 g/mol
LogP5.34
Rot. Bonds12

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

4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25127374) has the molecular formula C34H35FN4O6 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID25127374
Molecular FormulaC34H35FN4O6
Molecular Weight614.67 g/mol
Exact Mass614.25
IUPAC Name4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCCCNC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C34H35FN4O6/c1-2-3-17-36-29(40)22-44-33(43)34(32(41)42)15-18-39(19-16-34)21-23-9-11-25(12-10-23)30-37-31(45-38-30)26-13-14-27(28(35)20-26)24-7-5-4-6-8-24/h4-14,20H,2-3,15-19,21-22H2,1H3,(H,36,40)(H,41,42)
InChIKeyAWPDQWZQQGMQMM-UHFFFAOYSA-N
XLogP5.34
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25127374) is 4-[2-(butylamino)-2-oxoethoxy]carbonyl-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-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCCCNC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is AWPDQWZQQGMQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O6/c1-2-3-17-36-29(40)22-44-33(43)34(32(41)42)15-18-39(19-16-34)21-23-9-11-25(12-10-23)30-37-31(45-38-30)26-13-14-27(28(35)20-26)24-7-5-4-6-8-24/h4-14,20H,2-3,15-19,21-22H2,1H3,(H,36,40)(H,41,42).
What are the key properties of 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25127374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).