lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide

C37H39F6LiN10O9 — CID 167699398

About lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide

lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide (PubChem CID 167699398) has the molecular formula C37H39F6LiN10O9 and a molecular weight of 888.71 g/mol. Its IUPAC name is lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide
• PubChem CID: 167699398
• Molecular Formula: C37H39F6LiN10O9
• Molecular Weight: 888.71 g/mol
• Exact Mass: 888.30
• IUPAC Name: lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide
• SMILES: C.C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.COC(=O)c1cccc(-c2noc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1.[Li+].[OH-]
• InChI: InChI=1S/C18H16F3N5O4.C17H14F3N5O4.2CH4.Li.H2O/c1-9(22-15(27)12-8-13(18(19,20)21)24-26(12)2)16-23-14(25-30-16)10-5-4-6-11(7-10)17(28)29-3;1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28;;;;/h4-9H,1-3H3,(H,22,27);3-8H,1-2H3,(H,21,26)(H,27,28);2*1H4;;1H2/q;;;;+1;/p-1
• InChIKey: YDMKAVKXPHIVNF-UHFFFAOYSA-M
• XLogP: 3.54
• TPSA: 265.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide?

The IUPAC name of lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide (CID 167699398) is lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide.

What is the SMILES notation for lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide?

The canonical SMILES for lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide is C.C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.COC(=O)c1cccc(-c2noc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1.[Li+].[OH-].

What is the InChIKey of lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide?

The InChIKey is YDMKAVKXPHIVNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F3N5O4.C17H14F3N5O4.2CH4.Li.H2O/c1-9(22-15(27)12-8-13(18(19,20)21)24-26(12)2)16-23-14(25-30-16)10-5-4-6-11(7-10)17(28)29-3;1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28;;;;/h4-9H,1-3H3,(H,22,27);3-8H,1-2H3,(H,21,26)(H,27,28);2*1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide?

lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide has a molecular weight of 888.71 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methane;methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;hydroxide is sourced from PubChem (CID 167699398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).