5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C18H14ClF3N8O3 — CID 168909163

About 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909163) has the molecular formula C18H14ClF3N8O3 and a molecular weight of 482.81 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 168909163
• Molecular Formula: C18H14ClF3N8O3
• Molecular Weight: 482.81 g/mol
• Exact Mass: 482.08
• IUPAC Name: 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: N#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C[C@H]1Cn1ccnn1
• InChI: InChI=1S/C18H14ClF3N8O3/c19-14-2-1-12(33-18(20,21)22)6-13(14)16-26-27-17(32-16)15(31)25-10-5-11(29(7-10)9-23)8-30-4-3-24-28-30/h1-4,6,10-11H,5,7-8H2,(H,25,31)/t10-,11+/m1/s1
• InChIKey: WESBGWKBFJLKQA-MNOVXSKESA-N
• XLogP: 2.23
• TPSA: 134.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.81
LogP ≤ 5	2.23
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 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 168909163) is 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3Cl)o2)C[C@H]1Cn1ccnn1.

What is the InChIKey of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is WESBGWKBFJLKQA-MNOVXSKESA-N. The full InChI is InChI=1S/C18H14ClF3N8O3/c19-14-2-1-12(33-18(20,21)22)6-13(14)16-26-27-17(32-16)15(31)25-10-5-11(29(7-10)9-23)8-30-4-3-24-28-30/h1-4,6,10-11H,5,7-8H2,(H,25,31)/t10-,11+/m1/s1.

What are the key properties of 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 482.81 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-(trifluoromethoxy)phenyl]-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).