N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid

C28H41F3N4O7 — CID 158138681

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 158138681) has the molecular formula C28H41F3N4O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 158138681
• Molecular Formula: C28H41F3N4O7
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid
• SMILES: C.Cc1noc(CCCCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H36N4O5.C2HF3O2.CH4/c1-18-26-24(34-28-18)9-5-3-2-4-8-23(30)27-20(17-29-12-6-7-13-29)25(31)19-10-11-21-22(16-19)33-15-14-32-21;3-2(4,5)1(6)7;/h10-11,16,20,25,31H,2-9,12-15,17H2,1H3,(H,27,30);(H,6,7);1H4/t20-,25-;;/m1../s1
• InChIKey: HWXYULRCEKXAQW-SMVXIFJNSA-N
• XLogP: 4.23
• TPSA: 147.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid (CID 158138681) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid is C.Cc1noc(CCCCCCC(=O)N[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid?

The InChIKey is HWXYULRCEKXAQW-SMVXIFJNSA-N. The full InChI is InChI=1S/C25H36N4O5.C2HF3O2.CH4/c1-18-26-24(34-28-18)9-5-3-2-4-8-23(30)27-20(17-29-12-6-7-13-29)25(31)19-10-11-21-22(16-19)33-15-14-32-21;3-2(4,5)1(6)7;/h10-11,16,20,25,31H,2-9,12-15,17H2,1H3,(H,27,30);(H,6,7);1H4/t20-,25-;;/m1../s1.

What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid?

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid has a molecular weight of 602.65 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(3-methyl-1,2,4-oxadiazol-5-yl)heptanamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).