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

C26H31F3N6O6 — CID 154651115

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

tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 154651115) has the molecular formula C26H31F3N6O6 and a molecular weight of 580.56 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 154651115
• Molecular Formula: C26H31F3N6O6
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.23
• IUPAC Name: tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(C=O)c(C(F)(F)F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C26H31F3N6O6/c1-24(2,3)41-23(40)32-25(4,5)20(37)33-10-12-34(13-11-33)21(38)30-19-8-9-35(22(39)31-19)17-7-6-16(15-36)18(14-17)26(27,28)29/h6-9,14-15H,10-13H2,1-5H3,(H,32,40)(H,30,31,38,39)
• InChIKey: UPFGGMXXCGMFJB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.04
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-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 154651115) is tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

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

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

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

The InChIKey is UPFGGMXXCGMFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O6/c1-24(2,3)41-23(40)32-25(4,5)20(37)33-10-12-34(13-11-33)21(38)30-19-8-9-35(22(39)31-19)17-7-6-16(15-36)18(14-17)26(27,28)29/h6-9,14-15H,10-13H2,1-5H3,(H,32,40)(H,30,31,38,39).

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

tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 580.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[[1-[4-formyl-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154651115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).