1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid

C18H16F6N2O3 — CID 91151266

IUPAC1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C18H16F6N2O3/c19-17(20,21)11-4-1-3-9-10(7-14(18(22,23)24)25-15(9)11)13(27)8-26-6-2-5-12(26)16(28)29/h1,3-4,7,12-13,27H,2,5-6,8H2,(H,28,29)
InChIKeyLRGSGUKVESRSDR-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid

1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid (PubChem CID 91151266) has the molecular formula C18H16F6N2O3 and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
PubChem CID91151266
Molecular FormulaC18H16F6N2O3
Molecular Weight422.33 g/mol
Exact Mass422.11
IUPAC Name1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C18H16F6N2O3/c19-17(20,21)11-4-1-3-9-10(7-14(18(22,23)24)25-15(9)11)13(27)8-26-6-2-5-12(26)16(28)29/h1,3-4,7,12-13,27H,2,5-6,8H2,(H,28,29)
InChIKeyLRGSGUKVESRSDR-UHFFFAOYSA-N
XLogP3.85
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mefloquine
CID 4046
Mefloquine Hydrochloride
CID 65329
(-)-Mefloquine
CID 40692
(+)-Mefloquine
CID 456309
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
rel-(alphaR)-alpha-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
CID 3000516
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
(-)-threo-Mefloquine
CID 3000506
(AS)-rel-a-(2R)-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol monohydrochloride
CID 441362
4-Quinolinemethanol, alpha-(2S)-2-piperidinyl-2,8-bis(trifluoromethyl)-, hydrochloride (1:1), (alphaR)-
CID 18660697
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(propan-2-ylamino)ethanol
CID 46232358
1-[2,8-Bis(trifluoromethyl)quinolin-4-yl]-2-(2-hydroxyethylamino)ethanol
CID 46232406

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid (CID 91151266) is 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LRGSGUKVESRSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3/c19-17(20,21)11-4-1-3-9-10(7-14(18(22,23)24)25-15(9)11)13(27)8-26-6-2-5-12(26)16(28)29/h1,3-4,7,12-13,27H,2,5-6,8H2,(H,28,29).
What are the key properties of 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid?
1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 422.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-hydroxyethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).