5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

C21H23F3N6O2 — CID 123524352

About 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 123524352) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
• PubChem CID: 123524352
• Molecular Formula: C21H23F3N6O2
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.18
• IUPAC Name: 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
• SMILES: CCC1CC(Cc2nc(COC)no2)CC1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C21H23F3N6O2/c1-3-12-6-11(8-17-27-16(10-31-2)29-32-17)7-13(12)20-28-18(21(22,23)24)15-9-26-19-14(30(15)20)4-5-25-19/h4-5,9,11-13,25H,3,6-8,10H2,1-2H3
• InChIKey: WKQOPNVXBFNTAN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.45
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (CID 123524352) is 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is CCC1CC(Cc2nc(COC)no2)CC1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.

What is the InChIKey of 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?

The InChIKey is WKQOPNVXBFNTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-3-12-6-11(8-17-27-16(10-31-2)29-32-17)7-13(12)20-28-18(21(22,23)24)15-9-26-19-14(30(15)20)4-5-25-19/h4-5,9,11-13,25H,3,6-8,10H2,1-2H3.

What are the key properties of 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?

5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 448.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 123524352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).