4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate

C23H17Cl2F3N3O- — CID 144653074

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate (PubChem CID 144653074) has the molecular formula C23H17Cl2F3N3O- and a molecular weight of 479.31 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate
• PubChem CID: 144653074
• Molecular Formula: C23H17Cl2F3N3O-
• Molecular Weight: 479.31 g/mol
• Exact Mass: 478.07
• IUPAC Name: 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate
• SMILES: Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/C([O-])=N/Cc1cncnc1
• InChI: InChI=1S/C23H18Cl2F3N3O/c1-14-6-15(2-4-20(14)22(32)31-12-16-10-29-13-30-11-16)3-5-21(23(26,27)28)17-7-18(24)9-19(25)8-17/h2-11,13,21H,12H2,1H3,(H,31,32)/p-1/b5-3+
• InChIKey: ZVXIHJZJKVXALN-HWKANZROSA-M
• XLogP: 5.76
• TPSA: 61.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.31
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate?

The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate (CID 144653074) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate.

What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate?

The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/C([O-])=N/Cc1cncnc1.

What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate?

The InChIKey is ZVXIHJZJKVXALN-HWKANZROSA-M. The full InChI is InChI=1S/C23H18Cl2F3N3O/c1-14-6-15(2-4-20(14)22(32)31-12-16-10-29-13-30-11-16)3-5-21(23(26,27)28)17-7-18(24)9-19(25)8-17/h2-11,13,21H,12H2,1H3,(H,31,32)/p-1/b5-3+.

What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate?

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate has a molecular weight of 479.31 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(pyrimidin-5-ylmethyl)benzenecarboximidate is sourced from PubChem (CID 144653074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).