N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C30H28Cl2N4O3 — CID 17119918

About N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 17119918) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 17119918
• Molecular Formula: C30H28Cl2N4O3
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1
• InChI: InChI=1S/C30H28Cl2N4O3/c1-17(2)36-16-21(13-28(36)37)30(39)34-23-10-6-20(7-11-23)29(38)35-27-14-26(32)24(12-18(27)3)25(15-33)19-4-8-22(31)9-5-19/h4-12,14,17,21,25H,13,16H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: MUETXKBJTOKCCD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 17119918) is N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1.

What is the InChIKey of N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

The InChIKey is MUETXKBJTOKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-17(2)36-16-21(13-28(36)37)30(39)34-23-10-6-20(7-11-23)29(38)35-27-14-26(32)24(12-18(27)3)25(15-33)19-4-8-22(31)9-5-19/h4-12,14,17,21,25H,13,16H2,1-3H3,(H,34,39)(H,35,38).

What are the key properties of N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?

N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 563.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 17119918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).