5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid

C24H19ClFNO3 — CID 141379021

IUPAC5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2Cl)N1C(=O)c1c(F)cccc1-c1ccccc1
InChIInChI=1S/C24H19ClFNO3/c25-18-11-5-4-9-17(18)20-13-14-21(24(29)30)27(20)23(28)22-16(10-6-12-19(22)26)15-7-2-1-3-8-15/h1-12,20-21H,13-14H2,(H,29,30)
InChIKeyKKPQEAGXLAVJPV-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.58
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid

5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141379021) has the molecular formula C24H19ClFNO3 and a molecular weight of 423.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID141379021
Molecular FormulaC24H19ClFNO3
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccccc2Cl)N1C(=O)c1c(F)cccc1-c1ccccc1
InChIInChI=1S/C24H19ClFNO3/c25-18-11-5-4-9-17(18)20-13-14-21(24(29)30)27(20)23(28)22-16(10-6-12-19(22)26)15-7-2-1-3-8-15/h1-12,20-21H,13-14H2,(H,29,30)
InChIKeyKKPQEAGXLAVJPV-UHFFFAOYSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid (CID 141379021) is 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(c2ccccc2Cl)N1C(=O)c1c(F)cccc1-c1ccccc1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KKPQEAGXLAVJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO3/c25-18-11-5-4-9-17(18)20-13-14-21(24(29)30)27(20)23(28)22-16(10-6-12-19(22)26)15-7-2-1-3-8-15/h1-12,20-21H,13-14H2,(H,29,30).
What are the key properties of 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 423.87 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2-fluoro-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141379021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).