(1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

C28H30F2N2O3 — CID 69353837

About (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

(1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69353837) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

• Compound Name: (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• PubChem CID: 69353837
• Molecular Formula: C28H30F2N2O3
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.22
• IUPAC Name: (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C28H30F2N2O3/c1-35-23-6-8-27-25(16-23)24(10-12-31-27)28(34)9-4-19-11-14-32(17-21(19)18-33)13-2-3-20-15-22(29)5-7-26(20)30/h5-8,10,12,15-16,19,21,28,33-34H,4,9,11,13-14,17-18H2,1H3/t19?,21-,28+/m1/s1
• InChIKey: LFLRDDBAXCJNJC-HGFCWKMNSA-N
• XLogP: 4.32
• TPSA: 65.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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 (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The IUPAC name of (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 69353837) is (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

What is the SMILES notation for (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The canonical SMILES for (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4cc(F)ccc4F)C[C@@H]3CO)c2c1.

What is the InChIKey of (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

The InChIKey is LFLRDDBAXCJNJC-HGFCWKMNSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-35-23-6-8-27-25(16-23)24(10-12-31-27)28(34)9-4-19-11-14-32(17-21(19)18-33)13-2-3-20-15-22(29)5-7-26(20)30/h5-8,10,12,15-16,19,21,28,33-34H,4,9,11,13-14,17-18H2,1H3/t19?,21-,28+/m1/s1.

What are the key properties of (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?

(1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 480.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69353837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).