4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

C22H26FN3O3 — CID 42681416

IUPAC4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C22H26FN3O3/c1-15-6-8-18(9-7-15)25-22(28)26-13-19(16-4-3-5-17(23)12-16)20(14-26)21(27)24-10-11-29-2/h3-9,12,19-20H,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVZLAJSPFTSKOSQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.14
Rot. Bonds6

About 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 42681416) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID42681416
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CC1c1cccc(F)c1
InChIInChI=1S/C22H26FN3O3/c1-15-6-8-18(9-7-15)25-22(28)26-13-19(16-4-3-5-17(23)12-16)20(14-26)21(27)24-10-11-29-2/h3-9,12,19-20H,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyVZLAJSPFTSKOSQ-UHFFFAOYSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (CID 42681416) is 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is COCCNC(=O)C1CN(C(=O)Nc2ccc(C)cc2)CC1c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is VZLAJSPFTSKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-6-8-18(9-7-15)25-22(28)26-13-19(16-4-3-5-17(23)12-16)20(14-26)21(27)24-10-11-29-2/h3-9,12,19-20H,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 42681416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).