6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C25H25BrCl2N2O — CID 4728163

About 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728163) has the molecular formula C25H25BrCl2N2O and a molecular weight of 520.30 g/mol. Its IUPAC name is 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 4728163
• Molecular Formula: C25H25BrCl2N2O
• Molecular Weight: 520.30 g/mol
• Exact Mass: 518.05
• IUPAC Name: 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C12CCC(C)(C1Br)C2(C)C
• InChI: InChI=1S/C25H25BrCl2N2O/c1-14-11-17(18(13-29)15-5-7-16(27)8-6-15)19(28)12-20(14)30-22(31)25-10-9-24(4,21(25)26)23(25,2)3/h5-8,11-12,18,21H,9-10H2,1-4H3,(H,30,31)
• InChIKey: VRTJQIMVLKKORA-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.30
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728163) is 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)C12CCC(C)(C1Br)C2(C)C.

What is the InChIKey of 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is VRTJQIMVLKKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O/c1-14-11-17(18(13-29)15-5-7-16(27)8-6-15)19(28)12-20(14)30-22(31)25-10-9-24(4,21(25)26)23(25,2)3/h5-8,11-12,18,21H,9-10H2,1-4H3,(H,30,31).

What are the key properties of 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?

6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 520.30 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).