1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid

C34H31FN2O6 — CID 23824695

IUPAC1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(OC)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccccc2)cc1
InChIInChI=1S/C34H31FN2O6/c1-34(32(39)40)29(21-7-5-4-6-8-21)28(31(38)23-11-19-27(43-3)20-12-23)30(22-9-17-26(42-2)18-10-22)37(34)33(41)36-25-15-13-24(35)14-16-25/h4-20,28-30H,1-3H3,(H,36,41)(H,39,40)
InChIKeyABKXAMJBZCTMQK-UHFFFAOYSA-N
MW582.63 g/mol
LogP6.56
Rot. Bonds8

About 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid

1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 23824695) has the molecular formula C34H31FN2O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID23824695
Molecular FormulaC34H31FN2O6
Molecular Weight582.63 g/mol
Exact Mass582.22
IUPAC Name1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)C2C(c3ccc(OC)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccccc2)cc1
InChIInChI=1S/C34H31FN2O6/c1-34(32(39)40)29(21-7-5-4-6-8-21)28(31(38)23-11-19-27(43-3)20-12-23)30(22-9-17-26(42-2)18-10-22)37(34)33(41)36-25-15-13-24(35)14-16-25/h4-20,28-30H,1-3H3,(H,36,41)(H,39,40)
InChIKeyABKXAMJBZCTMQK-UHFFFAOYSA-N
XLogP6.56
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23828205
4-(4-methoxybenzoyl)-3,5-bis(4-methoxyphenyl)-2-methyl-1-[(4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23912786
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307
5-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23959139
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23765876
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23827998
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23824029
1-(cyclopropanecarbonyl)-5-(4-methoxyphenyl)-2-methyl-4-(4-nitrobenzoyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23993867
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid (CID 23824695) is 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(=O)C2C(c3ccc(OC)cc3)N(C(=O)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2ccccc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ABKXAMJBZCTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O6/c1-34(32(39)40)29(21-7-5-4-6-8-21)28(31(38)23-11-19-27(43-3)20-12-23)30(22-9-17-26(42-2)18-10-22)37(34)33(41)36-25-15-13-24(35)14-16-25/h4-20,28-30H,1-3H3,(H,36,41)(H,39,40).
What are the key properties of 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23824695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).