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

C33H32FN3O8 — CID 25124372

IUPAC1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid
SMILESCC(C)OC(=O)OCOC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C33H32FN3O8/c1-21(2)44-32(41)43-20-42-31(40)33(30(38)39)14-16-37(17-15-33)19-22-8-10-24(11-9-22)28-35-29(45-36-28)25-12-13-26(27(34)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,38,39)
InChIKeyHYEKGXHAPVHWRT-UHFFFAOYSA-N
MW617.63 g/mol
LogP5.94
Rot. Bonds10

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

1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid (PubChem CID 25124372) has the molecular formula C33H32FN3O8 and a molecular weight of 617.63 g/mol. Its IUPAC name is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid
PubChem CID25124372
Molecular FormulaC33H32FN3O8
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid
SMILESCC(C)OC(=O)OCOC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C33H32FN3O8/c1-21(2)44-32(41)43-20-42-31(40)33(30(38)39)14-16-37(17-15-33)19-22-8-10-24(11-9-22)28-35-29(45-36-28)25-12-13-26(27(34)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,38,39)
InChIKeyHYEKGXHAPVHWRT-UHFFFAOYSA-N
XLogP5.94
TPSA141.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 55.94
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 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid (CID 25124372) is 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid is CC(C)OC(=O)OCOC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid?
The InChIKey is HYEKGXHAPVHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O8/c1-21(2)44-32(41)43-20-42-31(40)33(30(38)39)14-16-37(17-15-33)19-22-8-10-24(11-9-22)28-35-29(45-36-28)25-12-13-26(27(34)18-25)23-6-4-3-5-7-23/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,38,39).
What are the key properties of 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid?
1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid has a molecular weight of 617.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(propan-2-yloxycarbonyloxymethoxycarbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 25124372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).