(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide

C22H24ClFN2O3 — CID 118884319

IUPAC(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@@H](c1ccccc1)N1CC[C@@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24ClFN2O3/c1-14(2)19(16-6-4-3-5-7-16)26-9-8-22(29,21(26)28)20(27)25-13-15-10-17(23)12-18(24)11-15/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3,(H,25,27)/t19-,22+/m0/s1
InChIKeyAJVZLJLTQKCEQE-SIKLNZKXSA-N
MW418.90 g/mol
LogP3.46
Rot. Bonds6

About (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide

(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 118884319) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID118884319
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@@H](c1ccccc1)N1CC[C@@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24ClFN2O3/c1-14(2)19(16-6-4-3-5-7-16)26-9-8-22(29,21(26)28)20(27)25-13-15-10-17(23)12-18(24)11-15/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3,(H,25,27)/t19-,22+/m0/s1
InChIKeyAJVZLJLTQKCEQE-SIKLNZKXSA-N
XLogP3.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide (CID 118884319) is (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide is CC(C)[C@@H](c1ccccc1)N1CC[C@@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AJVZLJLTQKCEQE-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-14(2)19(16-6-4-3-5-7-16)26-9-8-22(29,21(26)28)20(27)25-13-15-10-17(23)12-18(24)11-15/h3-7,10-12,14,19,29H,8-9,13H2,1-2H3,(H,25,27)/t19-,22+/m0/s1.
What are the key properties of (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(1S)-2-methyl-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 118884319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).