[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

C26H28F2N2O2S — CID 20796865

IUPAC[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C26H28F2N2O2S/c1-32-19-6-7-24-21(16-19)25(23(28)17-29-24)22(27)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,22,31H,8-14,18H2,1H3/t22-/m1/s1
InChIKeyKWVBOHVLRWFWFC-JOCHJYFZSA-N
MW470.59 g/mol
LogP5.36
Rot. Bonds7

About [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (PubChem CID 20796865) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
PubChem CID20796865
Molecular FormulaC26H28F2N2O2S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
InChIInChI=1S/C26H28F2N2O2S/c1-32-19-6-7-24-21(16-19)25(23(28)17-29-24)22(27)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,22,31H,8-14,18H2,1H3/t22-/m1/s1
InChIKeyKWVBOHVLRWFWFC-JOCHJYFZSA-N
XLogP5.36
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (CID 20796865) is [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is COc1ccc2ncc(F)c([C@H](F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
The InChIKey is KWVBOHVLRWFWFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c1-32-19-6-7-24-21(16-19)25(23(28)17-29-24)22(27)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,22,31H,8-14,18H2,1H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol?
[4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol has a molecular weight of 470.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).