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

C28H35FN2O3S2 — CID 21346889

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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (PubChem CID 21346889) has the molecular formula C28H35FN2O3S2 and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
• PubChem CID: 21346889
• Molecular Formula: C28H35FN2O3S2
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4sccc4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H35FN2O3S2/c1-19-10-15-36-28(19)35-14-3-12-31-13-9-20(21(18-31)16-27(32)33)4-6-25(29)23-8-11-30-26-7-5-22(34-2)17-24(23)26/h5,7-8,10-11,15,17,20-21,25H,3-4,6,9,12-14,16,18H2,1-2H3,(H,32,33)/t20-,21+,25-/m1/s1
• InChIKey: DFJRAPVZMPZSRP-TYBLODHISA-N
• XLogP: 7.00
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid (CID 21346889) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4sccc4C)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is DFJRAPVZMPZSRP-TYBLODHISA-N. The full InChI is InChI=1S/C28H35FN2O3S2/c1-19-10-15-36-28(19)35-14-3-12-31-13-9-20(21(18-31)16-27(32)33)4-6-25(29)23-8-11-30-26-7-5-22(34-2)17-24(23)26/h5,7-8,10-11,15,17,20-21,25H,3-4,6,9,12-14,16,18H2,1-2H3,(H,32,33)/t20-,21+,25-/m1/s1.

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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid has a molecular weight of 530.73 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylthiophen-2-yl)sulfanylpropyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).