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

C25H24F3N5O5 — CID 67883819

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

methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate (PubChem CID 67883819) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate
• PubChem CID: 67883819
• Molecular Formula: C25H24F3N5O5
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.17
• IUPAC Name: methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate
• SMILES: COC(=O)N(c1ccccn1)c1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
• InChI: InChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)31-19(34)14-32-22(16-9-5-4-6-10-16)30-13-17(23(32)36)33(24(37)38-3)18-11-7-8-12-29-18/h4-13,15,20H,14H2,1-3H3,(H,31,34)
• InChIKey: HRBBHIGAVKGRQX-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate (CID 67883819) is methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate.

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

The canonical SMILES for methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate is COC(=O)N(c1ccccn1)c1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O.

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

The InChIKey is HRBBHIGAVKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)31-19(34)14-32-22(16-9-5-4-6-10-16)30-13-17(23(32)36)33(24(37)38-3)18-11-7-8-12-29-18/h4-13,15,20H,14H2,1-3H3,(H,31,34).

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

methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate has a molecular weight of 531.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-phenylpyrimidin-5-yl]-N-pyridin-2-ylcarbamate is sourced from PubChem (CID 67883819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).