(3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C29H34F2N2O4 — CID 21347590

About (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21347590) has the molecular formula C29H34F2N2O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21347590
• Molecular Formula: C29H34F2N2O4
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCCc4c(F)cccc4F)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C29H34F2N2O4/c1-37-20-9-10-27-23(17-20)21(12-14-32-27)28(34)11-8-19-13-16-33(18-24(19)29(35)36)15-3-2-5-22-25(30)6-4-7-26(22)31/h4,6-7,9-10,12,14,17,19,24,28,34H,2-3,5,8,11,13,15-16,18H2,1H3,(H,35,36)/t19-,24+,28-/m1/s1
• InChIKey: XVTCNYLVNMBZOC-DHIYETBGSA-N
• XLogP: 5.38
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21347590) is (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCCCc4c(F)cccc4F)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is XVTCNYLVNMBZOC-DHIYETBGSA-N. The full InChI is InChI=1S/C29H34F2N2O4/c1-37-20-9-10-27-23(17-20)21(12-14-32-27)28(34)11-8-19-13-16-33(18-24(19)29(35)36)15-3-2-5-22-25(30)6-4-7-26(22)31/h4,6-7,9-10,12,14,17,19,24,28,34H,2-3,5,8,11,13,15-16,18H2,1H3,(H,35,36)/t19-,24+,28-/m1/s1.

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

(3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 512.60 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).