N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane

C21H26F3N5O4 — CID 162363640

About N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane

N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane (PubChem CID 162363640) has the molecular formula C21H26F3N5O4 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane
• PubChem CID: 162363640
• Molecular Formula: C21H26F3N5O4
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.19
• IUPAC Name: N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.COC.N#CN1CCC(NC(=O)c2nnc(-c3ccccc3OC3CC3)o2)C1
• InChI: InChI=1S/C17H17N5O3.C2H3F3.C2H6O/c18-10-22-8-7-11(9-22)19-15(23)17-21-20-16(25-17)13-3-1-2-4-14(13)24-12-5-6-12;1-2(3,4)5;1-3-2/h1-4,11-12H,5-9H2,(H,19,23);1H3;1-2H3
• InChIKey: XTUPOLUYJGNECA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane?

The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane (CID 162363640) is N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane.

What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane?

The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane is CC(F)(F)F.COC.N#CN1CCC(NC(=O)c2nnc(-c3ccccc3OC3CC3)o2)C1.

What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane?

The InChIKey is XTUPOLUYJGNECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3.C2H3F3.C2H6O/c18-10-22-8-7-11(9-22)19-15(23)17-21-20-16(25-17)13-3-1-2-4-14(13)24-12-5-6-12;1-2(3,4)5;1-3-2/h1-4,11-12H,5-9H2,(H,19,23);1H3;1-2H3.

What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane?

N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane has a molecular weight of 469.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopyrrolidin-3-yl)-5-(2-cyclopropyloxyphenyl)-1,3,4-oxadiazole-2-carboxamide;methoxymethane;1,1,1-trifluoroethane is sourced from PubChem (CID 162363640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).