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

C29H24ClFN2O4S2 — CID 23936530

IUPAC3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C)(C(=O)O)N1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN2O4S2/c1-16-13-15-39-26(16)24-22(25(34)21-4-3-14-38-21)23(17-5-7-18(30)8-6-17)29(2,27(35)36)33(24)28(37)32-20-11-9-19(31)10-12-20/h3-15,22-24H,1-2H3,(H,32,37)(H,35,36)
InChIKeyVJSAGIKOBKMGEB-UHFFFAOYSA-N
MW583.11 g/mol
LogP7.63
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23936530) has the molecular formula C29H24ClFN2O4S2 and a molecular weight of 583.11 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23936530
Molecular FormulaC29H24ClFN2O4S2
Molecular Weight583.11 g/mol
Exact Mass582.09
IUPAC Name3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C)(C(=O)O)N1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN2O4S2/c1-16-13-15-39-26(16)24-22(25(34)21-4-3-14-38-21)23(17-5-7-18(30)8-6-17)29(2,27(35)36)33(24)28(37)32-20-11-9-19(31)10-12-20/h3-15,22-24H,1-2H3,(H,32,37)(H,35,36)
InChIKeyVJSAGIKOBKMGEB-UHFFFAOYSA-N
XLogP7.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23936530) is 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1ccsc1C1C(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C(C)(C(=O)O)N1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VJSAGIKOBKMGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S2/c1-16-13-15-39-26(16)24-22(25(34)21-4-3-14-38-21)23(17-5-7-18(30)8-6-17)29(2,27(35)36)33(24)28(37)32-20-11-9-19(31)10-12-20/h3-15,22-24H,1-2H3,(H,32,37)(H,35,36).
What are the key properties of 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 583.11 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23936530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).