5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine

C18H19ClF3N7O3 — CID 168909080

About 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine (PubChem CID 168909080) has the molecular formula C18H19ClF3N7O3 and a molecular weight of 473.84 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine.

Molecular Properties

• Compound Name: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine
• PubChem CID: 168909080
• Molecular Formula: C18H19ClF3N7O3
• Molecular Weight: 473.84 g/mol
• Exact Mass: 473.12
• IUPAC Name: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine
• SMILES: CN/C=C\N.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C1
• InChI: InChI=1S/C15H11ClF3N5O3.C3H8N2/c16-11-2-1-9(27-15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-8-3-4-24(6-8)7-20;1-5-3-2-4/h1-2,5,8H,3-4,6H2,(H,21,25);2-3,5H,4H2,1H3/b;3-2-
• InChIKey: DVAVKTRMXMUBDZ-AHNKWOMYSA-N
• XLogP: 2.21
• TPSA: 142.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.84
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine?

The IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine (CID 168909080) is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine.

What is the SMILES notation for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine?

The canonical SMILES for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine is CN/C=C\N.N#CN1CCC(NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C1.

What is the InChIKey of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine?

The InChIKey is DVAVKTRMXMUBDZ-AHNKWOMYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O3.C3H8N2/c16-11-2-1-9(27-15(17,18)19)5-10(11)13-22-23-14(26-13)12(25)21-8-3-4-24(6-8)7-20;1-5-3-2-4/h1-2,5,8H,3-4,6H2,(H,21,25);2-3,5H,4H2,1H3/b;3-2-.

What are the key properties of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine?

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine has a molecular weight of 473.84 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-(1-cyanopyrrolidin-3-yl)-1,3,4-oxadiazole-2-carboxamide;(Z)-N'-methylethene-1,2-diamine is sourced from PubChem (CID 168909080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).