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

C28H31F3N2O3S — CID 21346606

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

2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21346606) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 21346606
• Molecular Formula: C28H31F3N2O3S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cccc(F)c4F)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H31F3N2O3S/c1-36-20-6-8-25-22(16-20)21(9-11-32-25)23(29)7-5-18-10-12-33(17-19(18)15-27(34)35)13-14-37-26-4-2-3-24(30)28(26)31/h2-4,6,8-9,11,16,18-19,23H,5,7,10,12-15,17H2,1H3,(H,34,35)/t18-,19+,23-/m1/s1
• InChIKey: HXIKPUKMWNEPGM-SELNLUPBSA-N
• XLogP: 6.52
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21346606) is 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4cccc(F)c4F)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is HXIKPUKMWNEPGM-SELNLUPBSA-N. The full InChI is InChI=1S/C28H31F3N2O3S/c1-36-20-6-8-25-22(16-20)21(9-11-32-25)23(29)7-5-18-10-12-33(17-19(18)15-27(34)35)13-14-37-26-4-2-3-24(30)28(26)31/h2-4,6,8-9,11,16,18-19,23H,5,7,10,12-15,17H2,1H3,(H,34,35)/t18-,19+,23-/m1/s1.

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

2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 532.63 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).