2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide

C20H23F3N6O5S — CID 173040847

About 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide

2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide (PubChem CID 173040847) has the molecular formula C20H23F3N6O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide
• PubChem CID: 173040847
• Molecular Formula: C20H23F3N6O5S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide
• SMILES: CC1CN(C(=NO)NC(=O)C(F)(F)F)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
• InChI: InChI=1S/C20H23F3N6O5S/c1-13-11-28(19(27-31)26-17(30)20(21,22)23)7-8-29(13)18-24-9-15(10-25-18)34-12-14-3-5-16(6-4-14)35(2,32)33/h3-6,9-10,13,31H,7-8,11-12H2,1-2H3,(H,26,27,30)
• InChIKey: VREKNQFJNZJMTJ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 137.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide (CID 173040847) is 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide is CC1CN(C(=NO)NC(=O)C(F)(F)F)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1.

What is the InChIKey of 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide?

The InChIKey is VREKNQFJNZJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O5S/c1-13-11-28(19(27-31)26-17(30)20(21,22)23)7-8-29(13)18-24-9-15(10-25-18)34-12-14-3-5-16(6-4-14)35(2,32)33/h3-6,9-10,13,31H,7-8,11-12H2,1-2H3,(H,26,27,30).

What are the key properties of 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide?

2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide has a molecular weight of 516.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[N-hydroxy-C-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]carbonimidoyl]acetamide is sourced from PubChem (CID 173040847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).