N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate

C36H33ClF8N12O8 — CID 167556295

About N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate

N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (PubChem CID 167556295) has the molecular formula C36H33ClF8N12O8 and a molecular weight of 949.17 g/mol. Its IUPAC name is N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
• PubChem CID: 167556295
• Molecular Formula: C36H33ClF8N12O8
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.21
• IUPAC Name: N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
• SMILES: COC(=O)Cl.COC(=O)NCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1
• InChI: InChI=1S/C18H16F4N6O4.C16H14F4N6O2.C2H3ClO2/c1-28-12(7-13(26-28)18(20,21)22)15(29)24-11(8-23-17(30)31-2)16-25-14(27-32-16)9-4-3-5-10(19)6-9;1-26-11(6-12(24-26)16(18,19)20)14(27)22-10(7-21)15-23-13(25-28-15)8-3-2-4-9(17)5-8;1-5-2(3)4/h3-7,11H,8H2,1-2H3,(H,23,30)(H,24,29);2-6,10H,7,21H2,1H3,(H,22,27);1H3
• InChIKey: DBCYKOVBZYKWRM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 262.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?

The IUPAC name of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (CID 167556295) is N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate is COC(=O)Cl.COC(=O)NCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1.

What is the InChIKey of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?

The InChIKey is DBCYKOVBZYKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O4.C16H14F4N6O2.C2H3ClO2/c1-28-12(7-13(26-28)18(20,21)22)15(29)24-11(8-23-17(30)31-2)16-25-14(27-32-16)9-4-3-5-10(19)6-9;1-26-11(6-12(24-26)16(18,19)20)14(27)22-10(7-21)15-23-13(25-28-15)8-3-2-4-9(17)5-8;1-5-2(3)4/h3-7,11H,8H2,1-2H3,(H,23,30)(H,24,29);2-6,10H,7,21H2,1H3,(H,22,27);1H3.

What are the key properties of N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate?

N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 949.17 g/mol, XLogP of 5.50, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methyl carbonochloridate;methyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 167556295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).