N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C25H25F6N7O4 — CID 171926603

About N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 171926603) has the molecular formula C25H25F6N7O4 and a molecular weight of 601.51 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 171926603
• Molecular Formula: C25H25F6N7O4
• Molecular Weight: 601.51 g/mol
• Exact Mass: 601.19
• IUPAC Name: N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(NCCN(C)C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24F3N7O2.C2HF3O2/c1-15-28-21(30-33(15)14-16-5-4-6-18(13-16)27-11-12-32(2)3)22-29-20(31-35-22)17-7-9-19(10-8-17)34-23(24,25)26;3-2(4,5)1(6)7/h4-10,13,27H,11-12,14H2,1-3H3;(H,6,7)
• InChIKey: WLKCMJICGHDMAY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 171926603) is N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(NCCN(C)C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WLKCMJICGHDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2.C2HF3O2/c1-15-28-21(30-33(15)14-16-5-4-6-18(13-16)27-11-12-32(2)3)22-29-20(31-35-22)17-7-9-19(10-8-17)34-23(24,25)26;3-2(4,5)1(6)7/h4-10,13,27H,11-12,14H2,1-3H3;(H,6,7).

What are the key properties of N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?

N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 601.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171926603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).