1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C25H18Cl2N2O3 — CID 141378910

IUPAC1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(Cl)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c(-c2ccccc2)c1
InChIInChI=1S/C25H18Cl2N2O3/c26-19-9-5-4-8-17(19)21-10-11-22(25(31)32)29(21)24(30)23-18(16-6-2-1-3-7-16)12-15(14-28)13-20(23)27/h1-9,12-13,21-22H,10-11H2,(H,31,32)
InChIKeyITWDYWJKCPZJHT-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.96
Rot. Bonds4

About 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 141378910) has the molecular formula C25H18Cl2N2O3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID141378910
Molecular FormulaC25H18Cl2N2O3
Molecular Weight465.34 g/mol
Exact Mass464.07
IUPAC Name1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(Cl)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c(-c2ccccc2)c1
InChIInChI=1S/C25H18Cl2N2O3/c26-19-9-5-4-8-17(19)21-10-11-22(25(31)32)29(21)24(30)23-18(16-6-2-1-3-7-16)12-15(14-28)13-20(23)27/h1-9,12-13,21-22H,10-11H2,(H,31,32)
InChIKeyITWDYWJKCPZJHT-UHFFFAOYSA-N
XLogP5.96
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 141378910) is 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is N#Cc1cc(Cl)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c(-c2ccccc2)c1.
What is the InChIKey of 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ITWDYWJKCPZJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O3/c26-19-9-5-4-8-17(19)21-10-11-22(25(31)32)29(21)24(30)23-18(16-6-2-1-3-7-16)12-15(14-28)13-20(23)27/h1-9,12-13,21-22H,10-11H2,(H,31,32).
What are the key properties of 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 465.34 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyano-6-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141378910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).