4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

C36H29FN4O6 — CID 23881307

IUPAC4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C2(C)C(=O)O)cc1OC
InChIInChI=1S/C36H29FN4O6/c1-36(34(43)44)31(25-12-17-28(46-2)29(18-25)47-3)30(33(42)24-10-6-22(20-39)7-11-24)32(23-8-4-21(19-38)5-9-23)41(36)35(45)40-27-15-13-26(37)14-16-27/h4-18,30-32H,1-3H3,(H,40,45)(H,43,44)
InChIKeyDBHVODNRSQLDGE-UHFFFAOYSA-N
MW632.65 g/mol
LogP6.30
Rot. Bonds8

About 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 23881307) has the molecular formula C36H29FN4O6 and a molecular weight of 632.65 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID23881307
Molecular FormulaC36H29FN4O6
Molecular Weight632.65 g/mol
Exact Mass632.21
IUPAC Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C2(C)C(=O)O)cc1OC
InChIInChI=1S/C36H29FN4O6/c1-36(34(43)44)31(25-12-17-28(46-2)29(18-25)47-3)30(33(42)24-10-6-22(20-39)7-11-24)32(23-8-4-21(19-38)5-9-23)41(36)35(45)40-27-15-13-26(37)14-16-27/h4-18,30-32H,1-3H3,(H,40,45)(H,43,44)
InChIKeyDBHVODNRSQLDGE-UHFFFAOYSA-N
XLogP6.30
TPSA152.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23765876
1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 23824695
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23941301
4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
CID 23960299
4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23847912
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
N-(4-cyanophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726945
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
N-(3,5-difluorophenyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 122345663

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 23881307) is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C2(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DBHVODNRSQLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN4O6/c1-36(34(43)44)31(25-12-17-28(46-2)29(18-25)47-3)30(33(42)24-10-6-22(20-39)7-11-24)32(23-8-4-21(19-38)5-9-23)41(36)35(45)40-27-15-13-26(37)14-16-27/h4-18,30-32H,1-3H3,(H,40,45)(H,43,44).
What are the key properties of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 632.65 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).