tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate

C27H33F3N6O6 — CID 154651657

About tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 154651657) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
• PubChem CID: 154651657
• Molecular Formula: C27H33F3N6O6
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.24
• IUPAC Name: tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate
• SMILES: CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(C(F)(F)F)c3)c(=O)n2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(41)33-26(4,5)15-21(38)34-10-12-35(13-11-34)22(39)31-20-8-9-36(23(40)32-20)18-7-6-17(16-37)19(14-18)27(28,29)30/h6-9,14,16H,10-13,15H2,1-5H3,(H,33,41)(H,31,32,39,40)
• InChIKey: OAWCDJHPKZQXJT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate (CID 154651657) is tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(C(F)(F)F)c3)c(=O)n2)CC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

The InChIKey is OAWCDJHPKZQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-25(2,3)42-24(41)33-26(4,5)15-21(38)34-10-12-35(13-11-34)22(39)31-20-8-9-36(23(40)32-20)18-7-6-17(16-37)19(14-18)27(28,29)30/h6-9,14,16H,10-13,15H2,1-5H3,(H,33,41)(H,31,32,39,40).

What are the key properties of tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 594.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154651657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).