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

C27H34FN3O3S — CID 70176272

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid (PubChem CID 70176272) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid
• PubChem CID: 70176272
• Molecular Formula: C27H34FN3O3S
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4nccs4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H34FN3O3S/c1-34-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-14-31(18-20(19)16-27(32)33)13-3-2-4-26-30-12-15-35-26/h6,8-9,11-12,15,17,19-20,24H,2-5,7,10,13-14,16,18H2,1H3,(H,32,33)/t19-,20+,24?/m1/s1
• InChIKey: KTXMIGDWIGUUHO-HVUWCZLESA-N
• XLogP: 5.93
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.93
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-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid (CID 70176272) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4nccs4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is KTXMIGDWIGUUHO-HVUWCZLESA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-34-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-14-31(18-20(19)16-27(32)33)13-3-2-4-26-30-12-15-35-26/h6,8-9,11-12,15,17,19-20,24H,2-5,7,10,13-14,16,18H2,1H3,(H,32,33)/t19-,20+,24?/m1/s1.

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 5.93, 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-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1,3-thiazol-2-yl)butyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70176272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).