3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C30H24ClFN2O4S — CID 23851571

IUPAC3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2C(C(=O)O)C(c3ccc(Cl)cc3)C(C(=O)c3cccs3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C30H24ClFN2O4S/c1-17-4-2-5-22(16-17)33-30(38)34-26(19-9-13-21(32)14-10-19)25(28(35)23-6-3-15-39-23)24(27(34)29(36)37)18-7-11-20(31)12-8-18/h2-16,24-27H,1H3,(H,33,38)(H,36,37)
InChIKeyGBMGGMPBKLWSSZ-UHFFFAOYSA-N
MW563.05 g/mol
LogP7.17
Rot. Bonds6

About 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23851571) has the molecular formula C30H24ClFN2O4S and a molecular weight of 563.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23851571
Molecular FormulaC30H24ClFN2O4S
Molecular Weight563.05 g/mol
Exact Mass562.11
IUPAC Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(NC(=O)N2C(C(=O)O)C(c3ccc(Cl)cc3)C(C(=O)c3cccs3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C30H24ClFN2O4S/c1-17-4-2-5-22(16-17)33-30(38)34-26(19-9-13-21(32)14-10-19)25(28(35)23-6-3-15-39-23)24(27(34)29(36)37)18-7-11-20(31)12-8-18/h2-16,24-27H,1H3,(H,33,38)(H,36,37)
InChIKeyGBMGGMPBKLWSSZ-UHFFFAOYSA-N
XLogP7.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23963941
3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23936530
3,5-bis(4-chlorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23798945
1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23763375
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23791597
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032
5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 23794881

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23851571) is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1cccc(NC(=O)N2C(C(=O)O)C(c3ccc(Cl)cc3)C(C(=O)c3cccs3)C2c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GBMGGMPBKLWSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2O4S/c1-17-4-2-5-22(16-17)33-30(38)34-26(19-9-13-21(32)14-10-19)25(28(35)23-6-3-15-39-23)24(27(34)29(36)37)18-7-11-20(31)12-8-18/h2-16,24-27H,1H3,(H,33,38)(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 563.05 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23851571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).