(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C22H22F4N2O3 — CID 134412620

IUPAC(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2C)ccc1C(F)(F)F
InChIInChI=1S/C22H22F4N2O3/c1-4-31-18-10-13(8-9-15(18)22(24,25)26)14-11-28(3)21(30)19(14)20(29)27-17-7-5-6-16(23)12(17)2/h5-10,14,19H,4,11H2,1-3H3,(H,27,29)/t14-,19+/m0/s1
InChIKeyONNZMBXEWAZHAF-IFXJQAMLSA-N
MW438.42 g/mol
LogP4.36
Rot. Bonds5

About (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412620) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412620
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2C)ccc1C(F)(F)F
InChIInChI=1S/C22H22F4N2O3/c1-4-31-18-10-13(8-9-15(18)22(24,25)26)14-11-28(3)21(30)19(14)20(29)27-17-7-5-6-16(23)12(17)2/h5-10,14,19H,4,11H2,1-3H3,(H,27,29)/t14-,19+/m0/s1
InChIKeyONNZMBXEWAZHAF-IFXJQAMLSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
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,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412620) is (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CCOc1cc([C@@H]2CN(C)C(=O)[C@H]2C(=O)Nc2cccc(F)c2C)ccc1C(F)(F)F.
What is the InChIKey of (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ONNZMBXEWAZHAF-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-4-31-18-10-13(8-9-15(18)22(24,25)26)14-11-28(3)21(30)19(14)20(29)27-17-7-5-6-16(23)12(17)2/h5-10,14,19H,4,11H2,1-3H3,(H,27,29)/t14-,19+/m0/s1.
What are the key properties of (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).