tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate

C25H28F3N7O5 — CID 168909167

About tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 168909167) has the molecular formula C25H28F3N7O5 and a molecular weight of 563.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
• PubChem CID: 168909167
• Molecular Formula: C25H28F3N7O5
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.21
• IUPAC Name: tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1nccn1
• InChI: InChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)34-12-15(10-16(34)13-35-29-8-9-30-35)31-20(36)22-33-32-21(38-22)19-11-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,31,36)/t15-,16+/m1/s1
• InChIKey: KNFDLNYHOPAOOH-CVEARBPZSA-N
• XLogP: 3.91
• TPSA: 137.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate (CID 168909167) is tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3C3CC3)o2)C[C@H]1Cn1nccn1.

What is the InChIKey of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate?

The InChIKey is KNFDLNYHOPAOOH-CVEARBPZSA-N. The full InChI is InChI=1S/C25H28F3N7O5/c1-24(2,3)40-23(37)34-12-15(10-16(34)13-35-29-8-9-30-35)31-20(36)22-33-32-21(38-22)19-11-17(39-25(26,27)28)6-7-18(19)14-4-5-14/h6-9,11,14-16H,4-5,10,12-13H2,1-3H3,(H,31,36)/t15-,16+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 563.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[[5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-(triazol-2-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168909167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).