4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

C28H31F3N2O5S — CID 20798036

About 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid

4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 20798036) has the molecular formula C28H31F3N2O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
• PubChem CID: 20798036
• Molecular Formula: C28H31F3N2O5S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c([C@H](O)CCC3(C(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H31F3N2O5S/c1-38-18-2-3-23-20(12-18)25(17(16-34)15-32-23)24(35)4-5-28(27(36)37)6-8-33(9-7-28)10-11-39-19-13-21(29)26(31)22(30)14-19/h2-3,12-15,24,34-35H,4-11,16H2,1H3,(H,36,37)/t24-/m1/s1
• InChIKey: UKWDDGMTGBGXJD-XMMPIXPASA-N
• XLogP: 4.93
• TPSA: 103.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 20798036) is 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c([C@H](O)CCC3(C(=O)O)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The InChIKey is UKWDDGMTGBGXJD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31F3N2O5S/c1-38-18-2-3-23-20(12-18)25(17(16-34)15-32-23)24(35)4-5-28(27(36)37)6-8-33(9-7-28)10-11-39-19-13-21(29)26(31)22(30)14-19/h2-3,12-15,24,34-35H,4-11,16H2,1H3,(H,36,37)/t24-/m1/s1.

What are the key properties of 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 564.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20798036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).