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

C28H28ClF3N2O — CID 134222061

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

N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide (PubChem CID 134222061) has the molecular formula C28H28ClF3N2O and a molecular weight of 500.99 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-methyl-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-methyl-3-pyridinyl)acetamide
• PubChem CID: 134222061
• Molecular Formula: C28H28ClF3N2O
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide
• SMILES: Cc1ccc(CC(=O)NCc2ccc(/C=C/C(c3cc(C)c(C)c(Cl)c3)C(F)(F)F)cc2C)cn1
• InChI: InChI=1S/C28H28ClF3N2O/c1-17-12-24(14-26(29)20(17)4)25(28(30,31)32)10-8-21-7-9-23(18(2)11-21)16-34-27(35)13-22-6-5-19(3)33-15-22/h5-12,14-15,25H,13,16H2,1-4H3,(H,34,35)/b10-8+
• InChIKey: NLLICYRGVGXIPN-CSKARUKUSA-N
• XLogP: 7.19
• 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	500.99
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-methyl-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-methyl-3-pyridinyl)acetamide (CID 134222061) is N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-methyl-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-methyl-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-methyl-3-pyridinyl)acetamide is Cc1ccc(CC(=O)NCc2ccc(/C=C/C(c3cc(C)c(C)c(Cl)c3)C(F)(F)F)cc2C)cn1.

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-methyl-3-pyridinyl)acetamide?

The InChIKey is NLLICYRGVGXIPN-CSKARUKUSA-N. The full InChI is InChI=1S/C28H28ClF3N2O/c1-17-12-24(14-26(29)20(17)4)25(28(30,31)32)10-8-21-7-9-23(18(2)11-21)16-34-27(35)13-22-6-5-19(3)33-15-22/h5-12,14-15,25H,13,16H2,1-4H3,(H,34,35)/b10-8+.

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-methyl-3-pyridinyl)acetamide?

N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide has a molecular weight of 500.99 g/mol, XLogP of 7.19, 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-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 134222061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).