1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C25H21ClN2O4 — CID 77255537

IUPAC1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1cccc(-c2ccc(C(=O)N3C(C(=O)O)CCC3c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H21ClN2O4/c26-20-7-2-1-6-19(20)21-12-13-22(25(31)32)28(21)24(30)16-10-8-15(9-11-16)17-4-3-5-18(14-17)23(27)29/h1-11,14,21-22H,12-13H2,(H2,27,29)(H,31,32)
InChIKeyLIGOYXXJPQYVGQ-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 77255537) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID77255537
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESNC(=O)c1cccc(-c2ccc(C(=O)N3C(C(=O)O)CCC3c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H21ClN2O4/c26-20-7-2-1-6-19(20)21-12-13-22(25(31)32)28(21)24(30)16-10-8-15(9-11-16)17-4-3-5-18(14-17)23(27)29/h1-11,14,21-22H,12-13H2,(H2,27,29)(H,31,32)
InChIKeyLIGOYXXJPQYVGQ-UHFFFAOYSA-N
XLogP4.54
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 77255537) is 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is NC(=O)c1cccc(-c2ccc(C(=O)N3C(C(=O)O)CCC3c3ccccc3Cl)cc2)c1.
What is the InChIKey of 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LIGOYXXJPQYVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-20-7-2-1-6-19(20)21-12-13-22(25(31)32)28(21)24(30)16-10-8-15(9-11-16)17-4-3-5-18(14-17)23(27)29/h1-11,14,21-22H,12-13H2,(H2,27,29)(H,31,32).
What are the key properties of 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 448.91 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77255537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).