6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid

C21H17F9N4O5 — CID 86729589

About 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid

6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 86729589) has the molecular formula C21H17F9N4O5 and a molecular weight of 576.37 g/mol. Its IUPAC name is 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 86729589
• Molecular Formula: C21H17F9N4O5
• Molecular Weight: 576.37 g/mol
• Exact Mass: 576.11
• IUPAC Name: 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1nc(-c2nnc(C(C)(OCc3ccccc3)C(F)(F)F)o2)c(N)cc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H16F6N4O3.C2HF3O2/c1-17(19(23,24)25,31-9-10-6-4-3-5-7-10)16-29-28-15(32-16)13-12(26)8-11(18(20,21)22)14(27-13)30-2;3-2(4,5)1(6)7/h3-8H,9,26H2,1-2H3;(H,6,7)
• InChIKey: NSPWISBCAWTPTQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 133.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.37
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 86729589) is 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid is COc1nc(-c2nnc(C(C)(OCc3ccccc3)C(F)(F)F)o2)c(N)cc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is NSPWISBCAWTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O3.C2HF3O2/c1-17(19(23,24)25,31-9-10-6-4-3-5-7-10)16-29-28-15(32-16)13-12(26)8-11(18(20,21)22)14(27-13)30-2;3-2(4,5)1(6)7/h3-8H,9,26H2,1-2H3;(H,6,7).

What are the key properties of 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid?

6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 576.37 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxypropan-2-yl)-1,3,4-oxadiazol-2-yl]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86729589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).