4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide

C31H29N3O3S — CID 23885391

IUPAC4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C(C(N)=O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-19-10-14-22(15-11-19)29(35)26-25(24-9-6-18-38-24)28(30(32)36)34(27(26)21-7-4-3-5-8-21)31(37)33-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H2,32,36)(H,33,37)
InChIKeyRVIDEXJOYJOKDV-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.09
Rot. Bonds6

About 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide

4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide (PubChem CID 23885391) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
PubChem CID23885391
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2C(C(N)=O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-19-10-14-22(15-11-19)29(35)26-25(24-9-6-18-38-24)28(30(32)36)34(27(26)21-7-4-3-5-8-21)31(37)33-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H2,32,36)(H,33,37)
InChIKeyRVIDEXJOYJOKDV-UHFFFAOYSA-N
XLogP6.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032
1-[(4-fluorophenyl)carbamoyl]-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23826365
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
4-(4-methylbenzoyl)-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23991589
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23769151
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23799981
4-benzoyl-5-(3-methylphenyl)-1-[(3-methylphenyl)carbamoyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 23909190
5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 23794881
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
5-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1-N-(3-methylphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23963941

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide (CID 23885391) is 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide is Cc1ccc(NC(=O)N2C(C(N)=O)C(c3cccs3)C(C(=O)c3ccc(C)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
The InChIKey is RVIDEXJOYJOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-19-10-14-22(15-11-19)29(35)26-25(24-9-6-18-38-24)28(30(32)36)34(27(26)21-7-4-3-5-8-21)31(37)33-23-16-12-20(2)13-17-23/h3-18,25-28H,1-2H3,(H2,32,36)(H,33,37).
What are the key properties of 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide?
4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide has a molecular weight of 523.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-1-N-(4-methylphenyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 23885391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).