2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide

C21H19F7N4O4 — CID 19787891

About 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide

2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide (PubChem CID 19787891) has the molecular formula C21H19F7N4O4 and a molecular weight of 524.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide
• PubChem CID: 19787891
• Molecular Formula: C21H19F7N4O4
• Molecular Weight: 524.39 g/mol
• Exact Mass: 524.13
• IUPAC Name: 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N(C)C(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C21H19F7N4O4/c1-10(2)15(16(34)20(23,24)25)30-14(33)9-32-17(11-4-6-12(22)7-5-11)29-8-13(18(32)35)31(3)19(36)21(26,27)28/h4-8,10,15H,9H2,1-3H3,(H,30,33)
• InChIKey: XPFXZEBTLKYETM-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.39
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide (CID 19787891) is 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N(C)C(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide?

The InChIKey is XPFXZEBTLKYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7N4O4/c1-10(2)15(16(34)20(23,24)25)30-14(33)9-32-17(11-4-6-12(22)7-5-11)29-8-13(18(32)35)31(3)19(36)21(26,27)28/h4-8,10,15H,9H2,1-3H3,(H,30,33).

What are the key properties of 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide?

2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide has a molecular weight of 524.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 19787891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).