1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide

C30H25FN4O5S — CID 23855581

IUPAC1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C(N)=O)N2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H25FN4O5S/c1-17-4-6-18(7-5-17)26-25(28(36)19-8-14-22(15-9-19)35(39)40)24(23-3-2-16-41-23)27(29(32)37)34(26)30(38)33-21-12-10-20(31)11-13-21/h2-16,24-27H,1H3,(H2,32,37)(H,33,38)
InChIKeyBQQLRYDPMBRSCQ-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.83
Rot. Bonds7

About 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide

1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide (PubChem CID 23855581) has the molecular formula C30H25FN4O5S and a molecular weight of 572.62 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
PubChem CID23855581
Molecular FormulaC30H25FN4O5S
Molecular Weight572.62 g/mol
Exact Mass572.15
IUPAC Name1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C(N)=O)N2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C30H25FN4O5S/c1-17-4-6-18(7-5-17)26-25(28(36)19-8-14-22(15-9-19)35(39)40)24(23-3-2-16-41-23)27(29(32)37)34(26)30(38)33-21-12-10-20(31)11-13-21/h2-16,24-27H,1H3,(H2,32,37)(H,33,38)
InChIKeyBQQLRYDPMBRSCQ-UHFFFAOYSA-N
XLogP5.83
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide (CID 23855581) is 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide is Cc1ccc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3cccs3)C(C(N)=O)N2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The InChIKey is BQQLRYDPMBRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O5S/c1-17-4-6-18(7-5-17)26-25(28(36)19-8-14-22(15-9-19)35(39)40)24(23-3-2-16-41-23)27(29(32)37)34(26)30(38)33-21-12-10-20(31)11-13-21/h2-16,24-27H,1H3,(H2,32,37)(H,33,38).
What are the key properties of 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide has a molecular weight of 572.62 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-5-(4-methylphenyl)-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 23855581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).