methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate

C25H25ClF3N3O5 — CID 67255850

About methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 67255850) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 67255850
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C25H25ClF3N3O5/c1-37-24(34)21-9-8-19(17-4-2-3-5-18(17)26)31(21)23(33)15-10-12-30(13-11-15)20-7-6-16(25(27,28)29)14-22(20)32(35)36/h2-7,14-15,19,21H,8-13H2,1H3/t19-,21+/m1/s1
• InChIKey: IZRPHNQBDZIGON-CTNGQTDRSA-N
• XLogP: 5.39
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate (CID 67255850) is methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is IZRPHNQBDZIGON-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H25ClF3N3O5/c1-37-24(34)21-9-8-19(17-4-2-3-5-18(17)26)31(21)23(33)15-10-12-30(13-11-15)20-7-6-16(25(27,28)29)14-22(20)32(35)36/h2-7,14-15,19,21H,8-13H2,1H3/t19-,21+/m1/s1.

What are the key properties of methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate?

methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 539.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67255850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).