2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide

C23H27ClF4N4O3 — CID 12993858

About 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide

2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide (PubChem CID 12993858) has the molecular formula C23H27ClF4N4O3 and a molecular weight of 518.94 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide
• PubChem CID: 12993858
• Molecular Formula: C23H27ClF4N4O3
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide
• SMILES: CN(N=C(C(C)(C)C)C(C)(C)C)C(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C23H27ClF4N4O3/c1-21(2,3)19(22(4,5)6)29-31(8)18(34)12-9-15(14(25)10-13(12)24)32-17(33)11-16(23(26,27)28)30(7)20(32)35/h9-11H,1-8H3
• InChIKey: CCYHCOFTNSYYFT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?

The IUPAC name of 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide (CID 12993858) is 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide.

What is the SMILES notation for 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?

The canonical SMILES for 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide is CN(N=C(C(C)(C)C)C(C)(C)C)C(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

What is the InChIKey of 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?

The InChIKey is CCYHCOFTNSYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF4N4O3/c1-21(2,3)19(22(4,5)6)29-31(8)18(34)12-9-15(14(25)10-13(12)24)32-17(33)11-16(23(26,27)28)30(7)20(32)35/h9-11H,1-8H3.

What are the key properties of 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?

2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide has a molecular weight of 518.94 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-methyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide is sourced from PubChem (CID 12993858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).