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

C21H19F3N8O4 — CID 168909171

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909171) has the molecular formula C21H19F3N8O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 168909171
• Molecular Formula: C21H19F3N8O4
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: N#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3OC3CC3)o2)C[C@H]1Cn1ccnn1
• InChI: InChI=1S/C21H19F3N8O4/c22-21(23,24)36-15-3-4-17(34-14-1-2-14)16(8-15)19-28-29-20(35-19)18(33)27-12-7-13(31(9-12)11-25)10-32-6-5-26-30-32/h3-6,8,12-14H,1-2,7,9-10H2,(H,27,33)/t12-,13+/m1/s1
• InChIKey: AEPQPROYRHWKMK-OLZOCXBDSA-N
• XLogP: 2.12
• TPSA: 144.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 168909171) is N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide.

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

The canonical SMILES for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is N#CN1C[C@H](NC(=O)c2nnc(-c3cc(OC(F)(F)F)ccc3OC3CC3)o2)C[C@H]1Cn1ccnn1.

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

The InChIKey is AEPQPROYRHWKMK-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H19F3N8O4/c22-21(23,24)36-15-3-4-17(34-14-1-2-14)16(8-15)19-28-29-20(35-19)18(33)27-12-7-13(31(9-12)11-25)10-32-6-5-26-30-32/h3-6,8,12-14H,1-2,7,9-10H2,(H,27,33)/t12-,13+/m1/s1.

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

N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 504.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-5-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).