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

C29H28F4N2O3 — CID 70174979

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 70174979) has the molecular formula C29H28F4N2O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 70174979
• Molecular Formula: C29H28F4N2O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H28F4N2O3/c1-38-22-5-7-27-24(16-22)23(8-10-34-27)25(31)6-4-18-9-12-35(17-20(18)14-28(36)37)11-2-3-19-13-21(30)15-26(32)29(19)33/h5,7-8,10,13,15-16,18,20,25H,4,6,9,11-12,14,17H2,1H3,(H,36,37)/t18-,20+,25+/m1/s1
• InChIKey: PYGJSEAKDINOIJ-AOUJKTHWSA-N
• XLogP: 5.92
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 70174979) is 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The InChIKey is PYGJSEAKDINOIJ-AOUJKTHWSA-N. The full InChI is InChI=1S/C29H28F4N2O3/c1-38-22-5-7-27-24(16-22)23(8-10-34-27)25(31)6-4-18-9-12-35(17-20(18)14-28(36)37)11-2-3-19-13-21(30)15-26(32)29(19)33/h5,7-8,10,13,15-16,18,20,25H,4,6,9,11-12,14,17H2,1H3,(H,36,37)/t18-,20+,25+/m1/s1.

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

2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 528.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).