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

C28H27F3N2O3 — CID 21346768

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

(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346768) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21346768
• Molecular Formula: C28H27F3N2O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H27F3N2O3/c1-36-21-6-9-27-23(16-21)22(10-12-32-27)26(31)7-4-18-11-14-33(17-24(18)28(34)35)13-2-3-19-15-20(29)5-8-25(19)30/h5-6,8-10,12,15-16,18,24,26H,4,7,11,13-14,17H2,1H3,(H,34,35)/t18-,24+,26-/m1/s1
• InChIKey: HSHWTDPMLJLOIT-VLGQDORFSA-N
• XLogP: 5.39
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21346768) is (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is HSHWTDPMLJLOIT-VLGQDORFSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-36-21-6-9-27-23(16-21)22(10-12-32-27)26(31)7-4-18-11-14-33(17-24(18)28(34)35)13-2-3-19-15-20(29)5-8-25(19)30/h5-6,8-10,12,15-16,18,24,26H,4,7,11,13-14,17H2,1H3,(H,34,35)/t18-,24+,26-/m1/s1.

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

(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 496.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).