N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide

C27H25Cl2F3N2O — CID 134217682

About N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide

N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide (PubChem CID 134217682) has the molecular formula C27H25Cl2F3N2O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
• PubChem CID: 134217682
• Molecular Formula: C27H25Cl2F3N2O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.13
• IUPAC Name: N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
• SMILES: Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1CNC(=O)Cc1ccc(Cl)nc1
• InChI: InChI=1S/C27H25Cl2F3N2O/c1-16-11-22(13-24(28)18(16)3)23(27(30,31)32)8-5-19-4-7-21(17(2)10-19)15-34-26(35)12-20-6-9-25(29)33-14-20/h4-11,13-14,23H,12,15H2,1-3H3,(H,34,35)/b8-5+
• InChIKey: OEDPCMBPKTWQCL-VMPITWQZSA-N
• XLogP: 7.53
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide?

The IUPAC name of N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide (CID 134217682) is N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide.

What is the SMILES notation for N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide?

The canonical SMILES for N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide is Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1CNC(=O)Cc1ccc(Cl)nc1.

What is the InChIKey of N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide?

The InChIKey is OEDPCMBPKTWQCL-VMPITWQZSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O/c1-16-11-22(13-24(28)18(16)3)23(27(30,31)32)8-5-19-4-7-21(17(2)10-19)15-34-26(35)12-20-6-9-25(29)33-14-20/h4-11,13-14,23H,12,15H2,1-3H3,(H,34,35)/b8-5+.

What are the key properties of N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide?

N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide has a molecular weight of 521.41 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 134217682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).