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

C23H19Cl2F3N4 — CID 123863503

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

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide (PubChem CID 123863503) has the molecular formula C23H19Cl2F3N4 and a molecular weight of 479.33 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide
• PubChem CID: 123863503
• Molecular Formula: C23H19Cl2F3N4
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.09
• IUPAC Name: 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide
• SMILES: Cc1cc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/C(N)=N/Cc1cncnc1
• InChI: InChI=1S/C23H19Cl2F3N4/c1-14-6-15(2-4-20(14)22(29)32-12-16-10-30-13-31-11-16)3-5-21(23(26,27)28)17-7-18(24)9-19(25)8-17/h2-11,13,21H,12H2,1H3,(H2,29,32)
• InChIKey: ANYICYFXVUUTBJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 64.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide?

The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide (CID 123863503) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide.

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

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

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

The InChIKey is ANYICYFXVUUTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4/c1-14-6-15(2-4-20(14)22(29)32-12-16-10-30-13-31-11-16)3-5-21(23(26,27)28)17-7-18(24)9-19(25)8-17/h2-11,13,21H,12H2,1H3,(H2,29,32).

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

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide has a molecular weight of 479.33 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 123863503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).