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

C40H34F8N12O6 — CID 167546275

About N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;benzyl 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;benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (PubChem CID 167546275) has the molecular formula C40H34F8N12O6 and a molecular weight of 930.77 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;benzyl 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;benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
• PubChem CID: 167546275
• Molecular Formula: C40H34F8N12O6
• Molecular Weight: 930.77 g/mol
• Exact Mass: 930.26
• IUPAC Name: N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
• SMILES: Cn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)NC(CNC(=O)OCc1ccccc1)c1nc(-c2cccc(F)c2)no1
• InChI: InChI=1S/C24H20F4N6O4.C16H14F4N6O2/c1-34-18(11-19(32-34)24(26,27)28)21(35)30-17(12-29-23(36)37-13-14-6-3-2-4-7-14)22-31-20(33-38-22)15-8-5-9-16(25)10-15;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/h2-11,17H,12-13H2,1H3,(H,29,36)(H,30,35);2-6,10H,7,21H2,1H3,(H,22,27)
• InChIKey: BVHCDKFICBIGKI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 236.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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;benzyl 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;benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate (CID 167546275) is N-[2-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;benzyl 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;benzyl 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;benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate is Cn1nc(C(F)(F)F)cc1C(=O)NC(CN)c1nc(-c2cccc(F)c2)no1.Cn1nc(C(F)(F)F)cc1C(=O)NC(CNC(=O)OCc1ccccc1)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;benzyl 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 BVHCDKFICBIGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O4.C16H14F4N6O2/c1-34-18(11-19(32-34)24(26,27)28)21(35)30-17(12-29-23(36)37-13-14-6-3-2-4-7-14)22-31-20(33-38-22)15-8-5-9-16(25)10-15;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/h2-11,17H,12-13H2,1H3,(H,29,36)(H,30,35);2-6,10H,7,21H2,1H3,(H,22,27).

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;benzyl 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;benzyl 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 930.77 g/mol, XLogP of 6.08, 13 rotatable bonds, 4 hydrogen bond donors, and 15 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;benzyl 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 167546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).