4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C31H22ClFN2O4S — CID 23847912

IUPAC4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2ccc(C#N)cc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H22ClFN2O4S/c1-31(30(38)39)26(24-6-3-15-40-24)25(28(36)21-4-2-5-22(32)16-21)27(19-9-7-18(17-34)8-10-19)35(31)29(37)20-11-13-23(33)14-12-20/h2-16,25-27H,1H3,(H,38,39)
InChIKeyWJYMVBIGOPZQHL-UHFFFAOYSA-N
MW573.05 g/mol
LogP6.74
Rot. Bonds6

About 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23847912) has the molecular formula C31H22ClFN2O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23847912
Molecular FormulaC31H22ClFN2O4S
Molecular Weight573.05 g/mol
Exact Mass572.10
IUPAC Name4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2ccc(C#N)cc2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C31H22ClFN2O4S/c1-31(30(38)39)26(24-6-3-15-40-24)25(28(36)21-4-2-5-22(32)16-21)27(19-9-7-18(17-34)8-10-19)35(31)29(37)20-11-13-23(33)14-12-20/h2-16,25-27H,1H3,(H,38,39)
InChIKeyWJYMVBIGOPZQHL-UHFFFAOYSA-N
XLogP6.74
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(2-chlorophenyl)-1-(4-(thiophen-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67256056
(2S,5R)-5-(2-chlorophenyl)-1-(4-(2-methylthiophen-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257113
3-(4-Chlorophenyl)-1-(cyclohexanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23732130
1-Benzoyl-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 23734485
3-(4-Chlorophenyl)-1-(cyclopropanecarbonyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23734743
4-(3-Chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23737656
1-Benzoyl-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 23740147
1-(3-Fluorobenzoyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 23740795
4-(3-Chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23765560
5-(4-Cyanophenyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23790555
5-(4-Cyanophenyl)-3-(4-fluorophenyl)-2-methyl-4-(3-methylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23791690
3-(4-Chlorophenyl)-1-(3-fluorobenzoyl)-5-(4-fluorophenyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23795687

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23847912) is 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2ccc(C#N)cc2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is WJYMVBIGOPZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFN2O4S/c1-31(30(38)39)26(24-6-3-15-40-24)25(28(36)21-4-2-5-22(32)16-21)27(19-9-7-18(17-34)8-10-19)35(31)29(37)20-11-13-23(33)14-12-20/h2-16,25-27H,1H3,(H,38,39).
What are the key properties of 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 573.05 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23847912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).