(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H29F2N3O4S — CID 23530856

About (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 23530856) has the molecular formula C28H29F2N3O4S and a molecular weight of 541.62 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 23530856
• Molecular Formula: C28H29F2N3O4S
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.18
• IUPAC Name: (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](CC[C@@H]3CCN(CC#CSc4cc(F)cc(F)c4)C[C@@H]3C(=O)O)NO)c2c1
• InChI: InChI=1S/C28H29F2N3O4S/c1-37-21-4-6-26-24(16-21)23(7-9-31-26)27(32-36)5-3-18-8-11-33(17-25(18)28(34)35)10-2-12-38-22-14-19(29)13-20(30)15-22/h4,6-7,9,13-16,18,25,27,32,36H,3,5,8,10-11,17H2,1H3,(H,34,35)/t18-,25+,27-/m1/s1
• InChIKey: FCUSBXZYCHSETL-BOVDGQEDSA-N
• XLogP: 5.10
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 23530856) is (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](CC[C@@H]3CCN(CC#CSc4cc(F)cc(F)c4)C[C@@H]3C(=O)O)NO)c2c1.

What is the InChIKey of (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is FCUSBXZYCHSETL-BOVDGQEDSA-N. The full InChI is InChI=1S/C28H29F2N3O4S/c1-37-21-4-6-26-24(16-21)23(7-9-31-26)27(32-36)5-3-18-8-11-33(17-25(18)28(34)35)10-2-12-38-22-14-19(29)13-20(30)15-22/h4,6-7,9,13-16,18,25,27,32,36H,3,5,8,10-11,17H2,1H3,(H,34,35)/t18-,25+,27-/m1/s1.

What are the key properties of (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 541.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylprop-2-ynyl]-4-[(3R)-3-(hydroxyamino)-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23530856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).