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

C20H18F6N4O — CID 71592375

IUPAC[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol
SMILESOC(NCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H18F6N4O/c21-19(22,23)15-3-1-2-13-14(10-16(20(24,25)26)30-17(13)15)18(31)29-9-8-28-11-12-4-6-27-7-5-12/h1-7,10,18,28-29,31H,8-9,11H2
InChIKeyADJXDHZNYXBCKQ-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.04
Rot. Bonds7

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

[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol (PubChem CID 71592375) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol.

Molecular Properties

Compound Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol
PubChem CID71592375
Molecular FormulaC20H18F6N4O
Molecular Weight444.38 g/mol
Exact Mass444.14
IUPAC Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol
SMILESOC(NCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H18F6N4O/c21-19(22,23)15-3-1-2-13-14(10-16(20(24,25)26)30-17(13)15)18(31)29-9-8-28-11-12-4-6-27-7-5-12/h1-7,10,18,28-29,31H,8-9,11H2
InChIKeyADJXDHZNYXBCKQ-UHFFFAOYSA-N
XLogP4.04
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Mefloquine
CID 4046
Mefloquine Hydrochloride
CID 65329
(-)-Mefloquine
CID 40692
(+)-Mefloquine
CID 456309
4-(Hydroxymethyl)quinoline
CID 80479
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
Quinacainol
CID 55464
rel-(alphaR)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
CID 3000516
(AS)-rel-a-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol monohydrochloride
CID 441362
(-)-threo-Mefloquine
CID 3000506
{4-[4-(3,4-Dimethylpiperazin-1-yl)phenylamino]-6-fluoroquinolin-3-yl}methanol
CID 10317643
{4-[4-(3,3,4-Trimethylpiperazin-1-yl)phenylamino]quinolin-3-yl}methanol
CID 10474679

Frequently Asked Questions

What is the IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol?
The IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol (CID 71592375) is [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol.
What is the SMILES notation for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol?
The canonical SMILES for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol is OC(NCCNCc1ccncc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol?
The InChIKey is ADJXDHZNYXBCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O/c21-19(22,23)15-3-1-2-13-14(10-16(20(24,25)26)30-17(13)15)18(31)29-9-8-28-11-12-4-6-27-7-5-12/h1-7,10,18,28-29,31H,8-9,11H2.
What are the key properties of [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol?
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol has a molecular weight of 444.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(pyridin-4-ylmethylamino)ethylamino]methanol is sourced from PubChem (CID 71592375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).