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

C28H26F3N3O4 — CID 131725670

IUPAC(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccccc2-c2ccccc2C(F)(F)F)C1
InChIInChI=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
InChIKeyNYEJGAXASYIWJX-LOSJGSFVSA-N
MW525.53 g/mol
LogP4.44
Rot. Bonds7

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 CID131725670
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCON=C1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccccc2-c2ccccc2C(F)(F)F)C1
InChIInChI=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
InChIKeyNYEJGAXASYIWJX-LOSJGSFVSA-N
XLogP4.44
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).