4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C28H33Cl2N3O2 — CID 4649921

About 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4649921) has the molecular formula C28H33Cl2N3O2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 4649921
• Molecular Formula: C28H33Cl2N3O2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 513.19
• IUPAC Name: 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C28H33Cl2N3O2/c1-20(2)16-32(18-25-9-7-15-31(25)17-23-8-5-6-10-26(23)30)27(34)19-33(21(3)4)28(35)22-11-13-24(29)14-12-22/h5-15,20-21H,16-19H2,1-4H3
• InChIKey: FXORLXQHPSXHOY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4649921) is 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)CN(C(=O)c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is FXORLXQHPSXHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O2/c1-20(2)16-32(18-25-9-7-15-31(25)17-23-8-5-6-10-26(23)30)27(34)19-33(21(3)4)28(35)22-11-13-24(29)14-12-22/h5-15,20-21H,16-19H2,1-4H3.

What are the key properties of 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 514.50 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).