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

C30H23ClF2N2O4S — CID 23792226

IUPAC3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H23ClF2N2O4S/c1-30(28(37)38)25(17-4-8-19(31)9-5-17)24(27(36)23-3-2-16-40-23)26(18-6-10-20(32)11-7-18)35(30)29(39)34-22-14-12-21(33)13-15-22/h2-16,24-26H,1H3,(H,34,39)(H,37,38)
InChIKeyKCWGKZUTWZQHGD-UHFFFAOYSA-N
MW581.04 g/mol
LogP7.39
Rot. Bonds6

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

3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23792226) has the molecular formula C30H23ClF2N2O4S and a molecular weight of 581.04 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23792226
Molecular FormulaC30H23ClF2N2O4S
Molecular Weight581.04 g/mol
Exact Mass580.10
IUPAC Name3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H23ClF2N2O4S/c1-30(28(37)38)25(17-4-8-19(31)9-5-17)24(27(36)23-3-2-16-40-23)26(18-6-10-20(32)11-7-18)35(30)29(39)34-22-14-12-21(33)13-15-22/h2-16,24-26H,1H3,(H,34,39)(H,37,38)
InChIKeyKCWGKZUTWZQHGD-UHFFFAOYSA-N
XLogP7.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-chlorophenyl)-2-methyl-5-(3-nitrophenyl)-1-(phenylcarbamoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23789726
1-[(4-fluorophenyl)carbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 23824695
5-(4-fluorophenyl)-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23827998
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571
5-(4-cyanophenyl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 23765876
5-(4-chlorophenyl)-4-(5-chlorothiophene-2-carbonyl)-3-(3-methoxyphenyl)-2-methyl-1-[(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23824029
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23994877
5-(4-chlorophenyl)-4-(2,5-dimethylfuran-3-carbonyl)-3-(4-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23959139
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-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 23881307

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23792226) is 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C(c2ccc(F)cc2)N1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KCWGKZUTWZQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O4S/c1-30(28(37)38)25(17-4-8-19(31)9-5-17)24(27(36)23-3-2-16-40-23)26(18-6-10-20(32)11-7-18)35(30)29(39)34-22-14-12-21(33)13-15-22/h2-16,24-26H,1H3,(H,34,39)(H,37,38).
What are the key properties of 3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 581.04 g/mol, XLogP of 7.39, 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-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23792226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).