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

C24H23F3N4O5S — CID 10414810

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

benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate (PubChem CID 10414810) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate
• PubChem CID: 10414810
• Molecular Formula: C24H23F3N4O5S
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.13
• IUPAC Name: benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O5S/c1-14(2)19(20(33)24(25,26)27)30-18(32)12-31-21(17-9-6-10-37-17)28-11-16(22(31)34)29-23(35)36-13-15-7-4-3-5-8-15/h3-11,14,19H,12-13H2,1-2H3,(H,29,35)(H,30,32)
• InChIKey: NDYHIYRSABAECL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate (CID 10414810) is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate.

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

The canonical SMILES for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.

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

The InChIKey is NDYHIYRSABAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/c1-14(2)19(20(33)24(25,26)27)30-18(32)12-31-21(17-9-6-10-37-17)28-11-16(22(31)34)29-23(35)36-13-15-7-4-3-5-8-15/h3-11,14,19H,12-13H2,1-2H3,(H,29,35)(H,30,32).

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

benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate has a molecular weight of 536.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-thiophen-2-ylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10414810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).