2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol

C21H27F4N3O — CID 70822571

IUPAC2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCCN1CCC(CNCC(O)c2cc(CF)nc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C21H27F4N3O/c1-2-28-8-6-14(7-9-28)12-26-13-19(29)17-10-15(11-22)27-20-16(17)4-3-5-18(20)21(23,24)25/h3-5,10,14,19,26,29H,2,6-9,11-13H2,1H3
InChIKeyJFUUMXINESCERQ-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.08
Rot. Bonds7

About 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol

2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 70822571) has the molecular formula C21H27F4N3O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID70822571
Molecular FormulaC21H27F4N3O
Molecular Weight413.46 g/mol
Exact Mass413.21
IUPAC Name2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCCN1CCC(CNCC(O)c2cc(CF)nc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C21H27F4N3O/c1-2-28-8-6-14(7-9-28)12-26-13-19(29)17-10-15(11-22)27-20-16(17)4-3-5-18(20)21(23,24)25/h3-5,10,14,19,26,29H,2,6-9,11-13H2,1H3
InChIKeyJFUUMXINESCERQ-UHFFFAOYSA-N
XLogP4.08
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol (CID 70822571) is 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol is CCN1CCC(CNCC(O)c2cc(CF)nc3c(C(F)(F)F)cccc23)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is JFUUMXINESCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N3O/c1-2-28-8-6-14(7-9-28)12-26-13-19(29)17-10-15(11-22)27-20-16(17)4-3-5-18(20)21(23,24)25/h3-5,10,14,19,26,29H,2,6-9,11-13H2,1H3.
What are the key properties of 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol?
2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 413.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 70822571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).