5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

C34H27F2N3O4 — CID 23765876

IUPAC5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42)
InChIKeyHKEXHFNAOJEPLT-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.86
Rot. Bonds6

About 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23765876) has the molecular formula C34H27F2N3O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID23765876
Molecular FormulaC34H27F2N3O4
Molecular Weight579.60 g/mol
Exact Mass579.20
IUPAC Name5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1
InChIInChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42)
InChIKeyHKEXHFNAOJEPLT-UHFFFAOYSA-N
XLogP6.86
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307
1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 23824695
4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-2-methyl-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23912786
4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23847912
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-(2-methoxyacetyl)-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23967239
4-benzoyl-5-(4-cyanophenyl)-3-phenyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23823828
5-(4-cyanophenyl)-2-methyl-4-(4-methylbenzoyl)-1-(2-phenoxyacetyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23824485
5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 23794881
1-N-(4-cyanophenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150457
N-(4-cyanophenyl)-3-fluorobenzamide
CID 1122145
4-methoxycarbonyl-2-methyl-5-(3-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23793007
N-(4-cyanophenyl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996859

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid (CID 23765876) is 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HKEXHFNAOJEPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O4/c1-20-4-3-5-24(18-20)31(40)28-29(22-10-12-25(35)13-11-22)34(2,32(41)42)39(30(28)23-8-6-21(19-37)7-9-23)33(43)38-27-16-14-26(36)15-17-27/h3-18,28-30H,1-2H3,(H,38,43)(H,41,42).
What are the key properties of 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 579.60 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23765876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).