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

C29H33Cl2FN2O3 — CID 70172691

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

2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70172691) has the molecular formula C29H33Cl2FN2O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70172691
• Molecular Formula: C29H33Cl2FN2O3
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCc4c(Cl)cccc4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H33Cl2FN2O3/c1-37-21-8-10-28-24(17-21)22(11-13-33-28)27(32)9-7-19-12-15-34(18-20(19)16-29(35)36)14-3-4-23-25(30)5-2-6-26(23)31/h2,5-6,8,10-11,13,17,19-20,27H,3-4,7,9,12,14-16,18H2,1H3,(H,35,36)/t19-,20+,27?/m1/s1
• InChIKey: XFZCPYMCYXPJBI-NYOMEMIMSA-N
• XLogP: 7.39
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70172691) is 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

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

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

The InChIKey is XFZCPYMCYXPJBI-NYOMEMIMSA-N. The full InChI is InChI=1S/C29H33Cl2FN2O3/c1-37-21-8-10-28-24(17-21)22(11-13-33-28)27(32)9-7-19-12-15-34(18-20(19)16-29(35)36)14-3-4-23-25(30)5-2-6-26(23)31/h2,5-6,8,10-11,13,17,19-20,27H,3-4,7,9,12,14-16,18H2,1H3,(H,35,36)/t19-,20+,27?/m1/s1.

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

2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 547.50 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(2,6-dichlorophenyl)propyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).