N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

C18H18F3N5O4 — CID 162363665

About N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 162363665) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 162363665
• Molecular Formula: C18H18F3N5O4
• Molecular Weight: 425.37 g/mol
• Exact Mass: 425.13
• IUPAC Name: N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: COC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1C#N
• InChI: InChI=1S/C18H18F3N5O4/c1-28-8-12-6-11(7-26(12)9-22)23-15(27)17-25-24-16(30-17)13-5-10(18(19,20)21)3-4-14(13)29-2/h3-5,11-12H,6-8H2,1-2H3,(H,23,27)/t11-,12+/m1/s1
• InChIKey: RXXORZOUVFXLRB-NEPJUHHUSA-N
• XLogP: 2.06
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.37
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 162363665) is N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is COC[C@@H]1C[C@@H](NC(=O)c2nnc(-c3cc(C(F)(F)F)ccc3OC)o2)CN1C#N.

What is the InChIKey of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is RXXORZOUVFXLRB-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-28-8-12-6-11(7-26(12)9-22)23-15(27)17-25-24-16(30-17)13-5-10(18(19,20)21)3-4-14(13)29-2/h3-5,11-12H,6-8H2,1-2H3,(H,23,27)/t11-,12+/m1/s1.

What are the key properties of N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?

N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-cyano-5-(methoxymethyl)pyrrolidin-3-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 162363665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).