2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide

C23H24ClF3N4O3 — CID 142528140

IUPAC2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide
SMILESC=CNC(=O)c1ccc2cc(Cl)ccc2n1.CCC(C)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C12H9ClN2O.C11H15F3N2O2/c1-2-14-12(16)11-5-3-8-7-9(13)4-6-10(8)15-11;1-3-6(2)9-15-16-10(17-9)7-4-8(5-7)18-11(12,13)14/h2-7H,1H2,(H,14,16);6-8H,3-5H2,1-2H3
InChIKeyGMCRHVWVLJASPT-UHFFFAOYSA-N
MW496.92 g/mol
LogP6.13
Rot. Bonds6

About 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide

2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide (PubChem CID 142528140) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide
PubChem CID142528140
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide
SMILESC=CNC(=O)c1ccc2cc(Cl)ccc2n1.CCC(C)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C12H9ClN2O.C11H15F3N2O2/c1-2-14-12(16)11-5-3-8-7-9(13)4-6-10(8)15-11;1-3-6(2)9-15-16-10(17-9)7-4-8(5-7)18-11(12,13)14/h2-7H,1H2,(H,14,16);6-8H,3-5H2,1-2H3
InChIKeyGMCRHVWVLJASPT-UHFFFAOYSA-N
XLogP6.13
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide?
The IUPAC name of 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide (CID 142528140) is 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide.
What is the SMILES notation for 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide?
The canonical SMILES for 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide is C=CNC(=O)c1ccc2cc(Cl)ccc2n1.CCC(C)c1nnc(C2CC(OC(F)(F)F)C2)o1.
What is the InChIKey of 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide?
The InChIKey is GMCRHVWVLJASPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O.C11H15F3N2O2/c1-2-14-12(16)11-5-3-8-7-9(13)4-6-10(8)15-11;1-3-6(2)9-15-16-10(17-9)7-4-8(5-7)18-11(12,13)14/h2-7H,1H2,(H,14,16);6-8H,3-5H2,1-2H3.
What are the key properties of 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide?
2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide has a molecular weight of 496.92 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazole;6-chloro-N-ethenylquinoline-2-carboxamide is sourced from PubChem (CID 142528140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).