2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide

C20H20FN5O5 — CID 3230358

IUPAC2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20FN5O5/c1-12(27)22-13-4-6-14(7-5-13)23-19(28)17-3-2-10-25(17)20(29)24-15-8-9-16(21)18(11-15)26(30)31/h4-9,11,17H,2-3,10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyUKFNLQKVAPSNCR-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.33
Rot. Bonds5

About 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide

2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3230358) has the molecular formula C20H20FN5O5 and a molecular weight of 429.41 g/mol. Its IUPAC name is 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID3230358
Molecular FormulaC20H20FN5O5
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Name2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H20FN5O5/c1-12(27)22-13-4-6-14(7-5-13)23-19(28)17-3-2-10-25(17)20(29)24-15-8-9-16(21)18(11-15)26(30)31/h4-9,11,17H,2-3,10H2,1H3,(H,22,27)(H,23,28)(H,24,29)
InChIKeyUKFNLQKVAPSNCR-UHFFFAOYSA-N
XLogP3.33
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide (CID 3230358) is 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide is CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is UKFNLQKVAPSNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5/c1-12(27)22-13-4-6-14(7-5-13)23-19(28)17-3-2-10-25(17)20(29)24-15-8-9-16(21)18(11-15)26(30)31/h4-9,11,17H,2-3,10H2,1H3,(H,22,27)(H,23,28)(H,24,29).
What are the key properties of 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 429.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-acetamidophenyl)-1-N-(4-fluoro-3-nitrophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).