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]acetamide

C20H17F7N4O4 — CID 19787863

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]acetamide

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]acetamide (PubChem CID 19787863) has the molecular formula C20H17F7N4O4 and a molecular weight of 510.37 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]acetamide.

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]acetamide
• PubChem CID: 19787863
• Molecular Formula: C20H17F7N4O4
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.11
• 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]acetamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)C(F)(F)F)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C20H17F7N4O4/c1-9(2)14(15(33)19(22,23)24)30-13(32)8-31-16(10-3-5-11(21)6-4-10)28-7-12(17(31)34)29-18(35)20(25,26)27/h3-7,9,14H,8H2,1-2H3,(H,29,35)(H,30,32)
• InChIKey: SIPCZQGHVMHGSP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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]acetamide?

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]acetamide (CID 19787863) 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]acetamide.

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]acetamide?

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]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=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]acetamide?

The InChIKey is SIPCZQGHVMHGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N4O4/c1-9(2)14(15(33)19(22,23)24)30-13(32)8-31-16(10-3-5-11(21)6-4-10)28-7-12(17(31)34)29-18(35)20(25,26)27/h3-7,9,14H,8H2,1-2H3,(H,29,35)(H,30,32).

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]acetamide?

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]acetamide has a molecular weight of 510.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 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]acetamide is sourced from PubChem (CID 19787863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).