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

C28H29F3N2O2 — CID 21346400

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

[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (PubChem CID 21346400) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
• PubChem CID: 21346400
• Molecular Formula: C28H29F3N2O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C28H29F3N2O2/c1-35-23-6-9-28-25(16-23)24(10-12-32-28)27(31)7-4-19-11-14-33(17-21(19)18-34)13-2-3-20-15-22(29)5-8-26(20)30/h5-6,8-10,12,15-16,19,21,27,34H,4,7,11,13-14,17-18H2,1H3/t19-,21-,27-/m1/s1
• InChIKey: KHLHKJBSPJYSQH-YOPMBXEFSA-N
• XLogP: 5.29
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (CID 21346400) is [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.

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

The canonical SMILES for [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3CO)c2c1.

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

The InChIKey is KHLHKJBSPJYSQH-YOPMBXEFSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-35-23-6-9-28-25(16-23)24(10-12-32-28)27(31)7-4-19-11-14-33(17-21(19)18-34)13-2-3-20-15-22(29)5-8-26(20)30/h5-6,8-10,12,15-16,19,21,27,34H,4,7,11,13-14,17-18H2,1H3/t19-,21-,27-/m1/s1.

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

[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol has a molecular weight of 482.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).