N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C21H23F3N4O4 — CID 154886852

IUPACN-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1noc(C)n1)C(=O)c1c(C)c(C)nc2ccc(C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-6-23(10-17-21-14(5)25-22-17)19(24)18-12(3)13(4)20-16-8-7-11(2)9-15(16)18;3-2(4,5)1(6)7/h7-9H,6,10H2,1-5H3;(H,6,7)
InChIKeyZDZJEMXPOGMCLX-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.15
Rot. Bonds4

About N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154886852) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154886852
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC NameN-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1noc(C)n1)C(=O)c1c(C)c(C)nc2ccc(C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-6-23(10-17-21-14(5)25-22-17)19(24)18-12(3)13(4)20-16-8-7-11(2)9-15(16)18;3-2(4,5)1(6)7/h7-9H,6,10H2,1-5H3;(H,6,7)
InChIKeyZDZJEMXPOGMCLX-UHFFFAOYSA-N
XLogP4.15
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154886852) is N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is CCN(Cc1noc(C)n1)C(=O)c1c(C)c(C)nc2ccc(C)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZDZJEMXPOGMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.C2HF3O2/c1-6-23(10-17-21-14(5)25-22-17)19(24)18-12(3)13(4)20-16-8-7-11(2)9-15(16)18;3-2(4,5)1(6)7/h7-9H,6,10H2,1-5H3;(H,6,7).
What are the key properties of N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 452.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).