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

C26H24F3N5O7 — CID 10415744

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

benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (PubChem CID 10415744) has the molecular formula C26H24F3N5O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
• PubChem CID: 10415744
• Molecular Formula: C26H24F3N5O7
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.16
• IUPAC Name: benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O7/c1-15(2)21(22(36)26(27,28)29)32-20(35)13-33-23(17-8-10-18(11-9-17)34(39)40)30-12-19(24(33)37)31-25(38)41-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,31,38)(H,32,35)
• InChIKey: ODLRISNJPYHISY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 162.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (CID 10415744) is benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.

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

The canonical SMILES for benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.

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

The InChIKey is ODLRISNJPYHISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O7/c1-15(2)21(22(36)26(27,28)29)32-20(35)13-33-23(17-8-10-18(11-9-17)34(39)40)30-12-19(24(33)37)31-25(38)41-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,31,38)(H,32,35).

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

benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate has a molecular weight of 575.50 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 10415744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).