N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole

C21H21F3N8O3 — CID 168909286

About N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole

N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole (PubChem CID 168909286) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole
• PubChem CID: 168909286
• Molecular Formula: C21H21F3N8O3
• Molecular Weight: 490.45 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole
• SMILES: Cn1cnnc1.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C1
• InChI: InChI=1S/C18H16F3N5O3.C3H5N3/c19-18(20,21)29-12-3-4-13(10-1-2-10)14(7-12)16-24-25-17(28-16)15(27)23-11-5-6-26(8-11)9-22;1-6-2-4-5-3-6/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27);2-3H,1H3
• InChIKey: QEKHMSLOGFZMNU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 134.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole?

The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole (CID 168909286) is N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole.

What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole?

The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole is Cn1cnnc1.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C1.

What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole?

The InChIKey is QEKHMSLOGFZMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3.C3H5N3/c19-18(20,21)29-12-3-4-13(10-1-2-10)14(7-12)16-24-25-17(28-16)15(27)23-11-5-6-26(8-11)9-22;1-6-2-4-5-3-6/h3-4,7,10-11H,1-2,5-6,8H2,(H,23,27);2-3H,1H3.

What are the key properties of N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole?

N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole has a molecular weight of 490.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopyrrolidin-3-yl)-5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide;4-methyl-1,2,4-triazole is sourced from PubChem (CID 168909286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).