2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane

C28H35F2N3O — CID 143437153

IUPAC2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane
SMILESCC.Cc1cnc2cccc(C(O)CN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C26H29F2N3O.C2H6/c1-18-14-23-22(5-2-6-25(23)30-16-18)26(32)17-31-12-9-21(10-13-31)29-11-3-4-19-15-20(27)7-8-24(19)28;1-2/h2-8,14-16,21,26,29,32H,9-13,17H2,1H3;1-2H3/b4-3+;
InChIKeyKQJANYBGAUUSRM-BJILWQEISA-N
MW467.60 g/mol
LogP5.65
Rot. Bonds7

About 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane

2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane (PubChem CID 143437153) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane.

Molecular Properties

Compound Name2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane
PubChem CID143437153
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane
SMILESCC.Cc1cnc2cccc(C(O)CN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1
InChIInChI=1S/C26H29F2N3O.C2H6/c1-18-14-23-22(5-2-6-25(23)30-16-18)26(32)17-31-12-9-21(10-13-31)29-11-3-4-19-15-20(27)7-8-24(19)28;1-2/h2-8,14-16,21,26,29,32H,9-13,17H2,1H3;1-2H3/b4-3+;
InChIKeyKQJANYBGAUUSRM-BJILWQEISA-N
XLogP5.65
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mefloquine
CID 4046
Cinchonidine
CID 101744
Mefloquine Hydrochloride
CID 65329
Cinchonine
CID 90454
(-)-Mefloquine
CID 40692
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Dihydrocinchonidine
CID 6914728
(+)-Mefloquine
CID 456309
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
(9R)-Cinchonan-9-ol
CID 5702153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane?
The IUPAC name of 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane (CID 143437153) is 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane.
What is the SMILES notation for 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane?
The canonical SMILES for 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane is CC.Cc1cnc2cccc(C(O)CN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1.
What is the InChIKey of 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane?
The InChIKey is KQJANYBGAUUSRM-BJILWQEISA-N. The full InChI is InChI=1S/C26H29F2N3O.C2H6/c1-18-14-23-22(5-2-6-25(23)30-16-18)26(32)17-31-12-9-21(10-13-31)29-11-3-4-19-15-20(27)7-8-24(19)28;1-2/h2-8,14-16,21,26,29,32H,9-13,17H2,1H3;1-2H3/b4-3+;.
What are the key properties of 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane?
2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane has a molecular weight of 467.60 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane is sourced from PubChem (CID 143437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).