2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate

C21H20F6N4O5 — CID 10075424

About 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate

2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 10075424) has the molecular formula C21H20F6N4O5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
• PubChem CID: 10075424
• Molecular Formula: C21H20F6N4O5
• Molecular Weight: 522.40 g/mol
• Exact Mass: 522.13
• IUPAC Name: 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C21H20F6N4O5/c1-11(2)15(16(33)21(25,26)27)30-14(32)9-31-17(12-6-4-3-5-7-12)28-8-13(18(31)34)29-19(35)36-10-20(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,29,35)(H,30,32)
• InChIKey: SDJJCNOHFIHVDP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate (CID 10075424) is 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate.

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

The canonical SMILES for 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F.

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

The InChIKey is SDJJCNOHFIHVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O5/c1-11(2)15(16(33)21(25,26)27)30-14(32)9-31-17(12-6-4-3-5-7-12)28-8-13(18(31)34)29-19(35)36-10-20(22,23)24/h3-8,11,15H,9-10H2,1-2H3,(H,29,35)(H,30,32).

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

2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 522.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10075424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).