(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide

C28H26F3N3O4 — CID 131725670

About (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 131725670) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 131725670
• Molecular Formula: C28H26F3N3O4
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.19
• IUPAC Name: (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CON=C1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccccc2-c2ccccc2C(F)(F)F)C1
• InChI: InChI=1S/C28H26F3N3O4/c1-38-33-19-15-24(26(36)32-16-25(35)18-9-3-2-4-10-18)34(17-19)27(37)22-13-6-5-11-20(22)21-12-7-8-14-23(21)28(29,30)31/h2-14,24-25,35H,15-17H2,1H3,(H,32,36)/t24-,25+/m0/s1
• InChIKey: NYEJGAXASYIWJX-LOSJGSFVSA-N
• XLogP: 4.44
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide (CID 131725670) is (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide is CON=C1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccccc2-c2ccccc2C(F)(F)F)C1.

What is the InChIKey of (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is NYEJGAXASYIWJX-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-38-33-19-15-24(26(36)32-16-25(35)18-9-3-2-4-10-18)34(17-19)27(37)22-13-6-5-11-20(22)21-12-7-8-14-23(21)28(29,30)31/h2-14,24-25,35H,15-17H2,1H3,(H,32,36)/t24-,25+/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131725670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).