(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

C24H26ClFN4O6 — CID 87530356

About (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid

(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 87530356) has the molecular formula C24H26ClFN4O6 and a molecular weight of 520.95 g/mol. Its IUPAC name is (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 87530356
• Molecular Formula: C24H26ClFN4O6
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.15
• IUPAC Name: (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• SMILES: O=C(NO)[C@H]1C[C@H](Oc2ccc(F)c(Cl)c2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C24H26ClFN4O6/c25-19-13-16(6-7-20(19)26)36-17-12-18(22(31)27-35)21(30(14-17)24(33)34)23(32)29-10-8-28(9-11-29)15-4-2-1-3-5-15/h1-7,13,17-18,21,35H,8-12,14H2,(H,27,31)(H,33,34)/t17-,18-,21-/m0/s1
• InChIKey: ZITQAPAWPGHGIM-WFXMLNOXSA-N
• XLogP: 2.45
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (CID 87530356) is (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?

The canonical SMILES for (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is O=C(NO)[C@H]1C[C@H](Oc2ccc(F)c(Cl)c2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?

The InChIKey is ZITQAPAWPGHGIM-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H26ClFN4O6/c25-19-13-16(6-7-20(19)26)36-17-12-18(22(31)27-35)21(30(14-17)24(33)34)23(32)29-10-8-28(9-11-29)15-4-2-1-3-5-15/h1-7,13,17-18,21,35H,8-12,14H2,(H,27,31)(H,33,34)/t17-,18-,21-/m0/s1.

What are the key properties of (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid?

(2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 520.95 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-5-(3-chloro-4-fluorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87530356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).