1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C30H25FN2O4S — CID 23826365

IUPAC1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H25FN2O4S/c1-18-9-11-20(12-10-18)28(34)25-24(23-8-5-17-38-23)27(29(35)36)33(26(25)19-6-3-2-4-7-19)30(37)32-22-15-13-21(31)14-16-22/h2-17,24-27H,1H3,(H,32,37)(H,35,36)
InChIKeyOWRMIWAJRXMMIN-UHFFFAOYSA-N
MW528.61 g/mol
LogP6.52
Rot. Bonds6

About 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23826365) has the molecular formula C30H25FN2O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23826365
Molecular FormulaC30H25FN2O4S
Molecular Weight528.61 g/mol
Exact Mass528.15
IUPAC Name1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H25FN2O4S/c1-18-9-11-20(12-10-18)28(34)25-24(23-8-5-17-38-23)27(29(35)36)33(26(25)19-6-3-2-4-7-19)30(37)32-22-15-13-21(31)14-16-22/h2-17,24-27H,1H3,(H,32,37)(H,35,36)
InChIKeyOWRMIWAJRXMMIN-UHFFFAOYSA-N
XLogP6.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23826365) is 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3cccs3)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OWRMIWAJRXMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4S/c1-18-9-11-20(12-10-18)28(34)25-24(23-8-5-17-38-23)27(29(35)36)33(26(25)19-6-3-2-4-7-19)30(37)32-22-15-13-21(31)14-16-22/h2-17,24-27H,1H3,(H,32,37)(H,35,36).
What are the key properties of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23826365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).