(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H31Cl2FN2O3 — CID 21346772

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

(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346772) has the molecular formula C28H31Cl2FN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21346772
• Molecular Formula: C28H31Cl2FN2O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.17
• IUPAC Name: (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4c(Cl)cccc4Cl)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H31Cl2FN2O3/c1-36-19-8-10-27-22(16-19)20(11-13-32-27)26(31)9-7-18-12-15-33(17-23(18)28(34)35)14-3-4-21-24(29)5-2-6-25(21)30/h2,5-6,8,10-11,13,16,18,23,26H,3-4,7,9,12,14-15,17H2,1H3,(H,34,35)/t18-,23+,26-/m1/s1
• InChIKey: XFWFTBPGPRCXGW-KXVHNFKESA-N
• XLogP: 7.00
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21346772) is (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCc4c(Cl)cccc4Cl)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is XFWFTBPGPRCXGW-KXVHNFKESA-N. The full InChI is InChI=1S/C28H31Cl2FN2O3/c1-36-19-8-10-27-22(16-19)20(11-13-32-27)26(31)9-7-18-12-15-33(17-23(18)28(34)35)14-3-4-21-24(29)5-2-6-25(21)30/h2,5-6,8,10-11,13,16,18,23,26H,3-4,7,9,12,14-15,17H2,1H3,(H,34,35)/t18-,23+,26-/m1/s1.

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

(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 533.47 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).