1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol

C21H20F6N4O — CID 54578093

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol
SMILESOC(CNCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H20F6N4O/c22-20(23,24)16-3-1-2-14-15(10-18(21(25,26)27)31-19(14)16)17(32)12-30-9-8-29-11-13-4-6-28-7-5-13/h1-7,10,17,29-30,32H,8-9,11-12H2
InChIKeyBIJOXPXLXJVMMT-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.08
Rot. Bonds8

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol (PubChem CID 54578093) has the molecular formula C21H20F6N4O and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol
PubChem CID54578093
Molecular FormulaC21H20F6N4O
Molecular Weight458.41 g/mol
Exact Mass458.15
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol
SMILESOC(CNCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H20F6N4O/c22-20(23,24)16-3-1-2-14-15(10-18(21(25,26)27)31-19(14)16)17(32)12-30-9-8-29-11-13-4-6-28-7-5-13/h1-7,10,17,29-30,32H,8-9,11-12H2
InChIKeyBIJOXPXLXJVMMT-UHFFFAOYSA-N
XLogP4.08
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol (CID 54578093) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol is OC(CNCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol?
The InChIKey is BIJOXPXLXJVMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O/c22-20(23,24)16-3-1-2-14-15(10-18(21(25,26)27)31-19(14)16)17(32)12-30-9-8-29-11-13-4-6-28-7-5-13/h1-7,10,17,29-30,32H,8-9,11-12H2.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol has a molecular weight of 458.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-(pyridin-4-ylmethylamino)ethylamino]ethanol is sourced from PubChem (CID 54578093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).