N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium

C48H47F3N7O7+ — CID 123481691

About N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium

N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium (PubChem CID 123481691) has the molecular formula C48H47F3N7O7+ and a molecular weight of 890.94 g/mol. Its IUPAC name is N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium.

Molecular Properties

• Compound Name: N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium
• PubChem CID: 123481691
• Molecular Formula: C48H47F3N7O7+
• Molecular Weight: 890.94 g/mol
• Exact Mass: 890.35
• IUPAC Name: N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCC(=O)N3CCC(O)C3)no2)cc1C#[N+]CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1C(F)(F)F
• InChI: InChI=1S/C48H47F3N7O7/c1-26(2)62-41-16-10-28(46-54-44(56-64-46)36-8-4-6-34-32(36)12-14-39(34)53-24-43(61)58-19-18-31(59)25-58)20-30(41)23-52-22-27(3)63-42-17-11-29(21-38(42)48(49,50)51)47-55-45(57-65-47)37-9-5-7-35-33(37)13-15-40(35)60/h4-11,16-17,20-21,26-27,31,39-40,53,59-60H,12-15,18-19,22,24-25H2,1-3H3/q+1
• InChIKey: PJWHTSSTZXCTHG-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 173.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.94
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The IUPAC name of N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium (CID 123481691) is N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium.

What is the SMILES notation for N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The canonical SMILES for N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCC(=O)N3CCC(O)C3)no2)cc1C#[N+]CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4O)no2)cc1C(F)(F)F.

What is the InChIKey of N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

The InChIKey is PJWHTSSTZXCTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F3N7O7/c1-26(2)62-41-16-10-28(46-54-44(56-64-46)36-8-4-6-34-32(36)12-14-39(34)53-24-43(61)58-19-18-31(59)25-58)20-30(41)23-52-22-27(3)63-42-17-11-29(21-38(42)48(49,50)51)47-55-45(57-65-47)37-9-5-7-35-33(37)13-15-40(35)60/h4-11,16-17,20-21,26-27,31,39-40,53,59-60H,12-15,18-19,22,24-25H2,1-3H3/q+1.

What are the key properties of N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium?

N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium has a molecular weight of 890.94 g/mol, XLogP of 8.22, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]propyl]-5-[3-[1-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrilium is sourced from PubChem (CID 123481691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).