2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H27BrCl2N2O2 — CID 133257938

About 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257938) has the molecular formula C27H27BrCl2N2O2 and a molecular weight of 562.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257938
• Molecular Formula: C27H27BrCl2N2O2
• Molecular Weight: 562.34 g/mol
• Exact Mass: 560.06
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H27BrCl2N2O2/c1-18(2)31-27(34)25(15-19-6-4-3-5-7-19)32(17-20-8-11-22(28)12-9-20)26(33)16-21-10-13-23(29)24(30)14-21/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)
• InChIKey: WIFBADSANKHLHH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.34
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257938) is 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is WIFBADSANKHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O2/c1-18(2)31-27(34)25(15-19-6-4-3-5-7-19)32(17-20-8-11-22(28)12-9-20)26(33)16-21-10-13-23(29)24(30)14-21/h3-14,18,25H,15-17H2,1-2H3,(H,31,34).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 562.34 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).