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

C29H32F4N2O4 — CID 20797036

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

4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 20797036) has the molecular formula C29H32F4N2O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• PubChem CID: 20797036
• Molecular Formula: C29H32F4N2O4
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H32F4N2O4/c1-39-20-4-5-25-21(15-20)26(19(17-36)16-34-25)22(30)6-7-29(28(37)38)8-11-35(12-9-29)10-2-3-18-13-23(31)27(33)24(32)14-18/h4-5,13-16,22,36H,2-3,6-12,17H2,1H3,(H,37,38)/t22-/m1/s1
• InChIKey: BUYVTIAXFPLQLY-JOCHJYFZSA-N
• XLogP: 5.74
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 20797036) is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is BUYVTIAXFPLQLY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32F4N2O4/c1-39-20-4-5-25-21(15-20)26(19(17-36)16-34-25)22(30)6-7-29(28(37)38)8-11-35(12-9-29)10-2-3-18-13-23(31)27(33)24(32)14-18/h4-5,13-16,22,36H,2-3,6-12,17H2,1H3,(H,37,38)/t22-/m1/s1.

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

4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 548.58 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).