N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane

C38H44F6N11O7P — CID 167663629

About N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane

N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane (PubChem CID 167663629) has the molecular formula C38H44F6N11O7P and a molecular weight of 917.83 g/mol. Its IUPAC name is N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane.

Molecular Properties

• Compound Name: N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane
• PubChem CID: 167663629
• Molecular Formula: C38H44F6N11O7P
• Molecular Weight: 917.83 g/mol
• Exact Mass: 917.33
• IUPAC Name: N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane
• SMILES: C.C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)N(C)C)c2)no1.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.[3H]P([3H])[3H]
• InChI: InChI=1S/C19H19F3N6O3.C17H14F3N5O4.2CH4.H3P/c1-10(23-16(29)13-9-14(19(20,21)22)25-28(13)4)17-24-15(26-31-17)11-6-5-7-12(8-11)18(30)27(2)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;;;/h5-10H,1-4H3,(H,23,29);3-8H,1-2H3,(H,21,26)(H,27,28);2*1H4;1H3/i;;;;1T3
• InChIKey: SHTSDZYLRBVPSD-ZGGACDSTSA-N
• XLogP: 6.69
• TPSA: 229.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.83
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane?

The IUPAC name of N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane (CID 167663629) is N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane.

What is the SMILES notation for N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane?

The canonical SMILES for N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane is C.C.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)N(C)C)c2)no1.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.[3H]P([3H])[3H].

What is the InChIKey of N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane?

The InChIKey is SHTSDZYLRBVPSD-ZGGACDSTSA-N. The full InChI is InChI=1S/C19H19F3N6O3.C17H14F3N5O4.2CH4.H3P/c1-10(23-16(29)13-9-14(19(20,21)22)25-28(13)4)17-24-15(26-31-17)11-6-5-7-12(8-11)18(30)27(2)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;;;/h5-10H,1-4H3,(H,23,29);3-8H,1-2H3,(H,21,26)(H,27,28);2*1H4;1H3/i;;;;1T3.

What are the key properties of N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane?

N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane has a molecular weight of 917.83 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-(dimethylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid;tritritiophosphane is sourced from PubChem (CID 167663629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).