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

C32H28ClFN2O4S — CID 23798381

IUPAC5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)C1C(c2ccc(Cl)cc2)N(C(=O)Nc2ccc(F)cc2)C(C)(C(=O)O)C1c1sccc1C
InChIInChI=1S/C32H28ClFN2O4S/c1-18-6-4-5-7-24(18)28(37)25-26(29-19(2)16-17-41-29)32(3,30(38)39)36(27(25)20-8-10-21(33)11-9-20)31(40)35-23-14-12-22(34)13-15-23/h4-17,25-27H,1-3H3,(H,35,40)(H,38,39)
InChIKeyFFOZILSVGGKFSZ-UHFFFAOYSA-N
MW591.10 g/mol
LogP7.87
Rot. Bonds6

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

5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23798381) has the molecular formula C32H28ClFN2O4S and a molecular weight of 591.10 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23798381
Molecular FormulaC32H28ClFN2O4S
Molecular Weight591.10 g/mol
Exact Mass590.14
IUPAC Name5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C(=O)C1C(c2ccc(Cl)cc2)N(C(=O)Nc2ccc(F)cc2)C(C)(C(=O)O)C1c1sccc1C
InChIInChI=1S/C32H28ClFN2O4S/c1-18-6-4-5-7-24(18)28(37)25-26(29-19(2)16-17-41-29)32(3,30(38)39)36(27(25)20-8-10-21(33)11-9-20)31(40)35-23-14-12-22(34)13-15-23/h4-17,25-27H,1-3H3,(H,35,40)(H,38,39)
InChIKeyFFOZILSVGGKFSZ-UHFFFAOYSA-N
XLogP7.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.10
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23798381) is 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccccc1C(=O)C1C(c2ccc(Cl)cc2)N(C(=O)Nc2ccc(F)cc2)C(C)(C(=O)O)C1c1sccc1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is FFOZILSVGGKFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN2O4S/c1-18-6-4-5-7-24(18)28(37)25-26(29-19(2)16-17-41-29)32(3,30(38)39)36(27(25)20-8-10-21(33)11-9-20)31(40)35-23-14-12-22(34)13-15-23/h4-17,25-27H,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 591.10 g/mol, XLogP of 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(2-methylbenzoyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23798381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).