2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid

C28H31FN2O3S — CID 21346941

About 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 21346941) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 21346941
• Molecular Formula: C28H31FN2O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(C)s4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H31FN2O3S/c1-19-5-8-23(35-19)4-3-14-31-15-12-20(21(18-31)16-28(32)33)6-9-26(29)24-11-13-30-27-10-7-22(34-2)17-25(24)27/h5,7-8,10-11,13,17,20-21,26H,6,9,12,14-16,18H2,1-2H3,(H,32,33)/t20-,21+,26-/m1/s1
• InChIKey: DSUBMOPJCZJVAH-YZIHRLCOSA-N
• XLogP: 5.87
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 21346941) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]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-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(C)s4)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-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The InChIKey is DSUBMOPJCZJVAH-YZIHRLCOSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-19-5-8-23(35-19)4-3-14-31-15-12-20(21(18-31)16-28(32)33)6-9-26(29)24-11-13-30-27-10-7-22(34-2)17-25(24)27/h5,7-8,10-11,13,17,20-21,26H,6,9,12,14-16,18H2,1-2H3,(H,32,33)/t20-,21+,26-/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 494.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(5-methylthiophen-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).