4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide

C26H23Cl2F3N2O — CID 144653212

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 144653212) has the molecular formula C26H23Cl2F3N2O and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
• PubChem CID: 144653212
• Molecular Formula: C26H23Cl2F3N2O
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.11
• IUPAC Name: 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
• SMILES: Cc1ccc(C(C)NC(=O)c2ccc(/C=C/C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2C)cn1
• InChI: InChI=1S/C26H23Cl2F3N2O/c1-15-10-18(6-9-24(26(29,30)31)20-11-21(27)13-22(28)12-20)5-8-23(15)25(34)33-17(3)19-7-4-16(2)32-14-19/h4-14,17,24H,1-3H3,(H,33,34)/b9-6+
• InChIKey: ROYKDFYBZIXZRV-RMKNXTFCSA-N
• XLogP: 7.86
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 144653212) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide.

What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(C(C)NC(=O)c2ccc(/C=C/C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2C)cn1.

What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The InChIKey is ROYKDFYBZIXZRV-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O/c1-15-10-18(6-9-24(26(29,30)31)20-11-21(27)13-22(28)12-20)5-8-23(15)25(34)33-17(3)19-7-4-16(2)32-14-19/h4-14,17,24H,1-3H3,(H,33,34)/b9-6+.

What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide?

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 507.38 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 144653212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).