tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate

C26H26BrF4N3O5 — CID 71055911

About tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate

tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate (PubChem CID 71055911) has the molecular formula C26H26BrF4N3O5 and a molecular weight of 616.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate
• PubChem CID: 71055911
• Molecular Formula: C26H26BrF4N3O5
• Molecular Weight: 616.41 g/mol
• Exact Mass: 615.10
• IUPAC Name: tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCn1c(=O)c(Br)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O
• InChI: InChI=1S/C26H26BrF4N3O5/c1-25(2,3)39-23(37)32-20(15-7-4-5-10-21(15)35)11-12-34-22(36)18(27)14-33(24(34)38)13-16-17(26(29,30)31)8-6-9-19(16)28/h4-10,14,20,35H,11-13H2,1-3H3,(H,32,37)/t20-/m0/s1
• InChIKey: BVORBLNJIQDJJG-FQEVSTJZSA-N
• XLogP: 5.34
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.41
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate (CID 71055911) is tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCn1c(=O)c(Br)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1O.

What is the InChIKey of tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate?

The InChIKey is BVORBLNJIQDJJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26BrF4N3O5/c1-25(2,3)39-23(37)32-20(15-7-4-5-10-21(15)35)11-12-34-22(36)18(27)14-33(24(34)38)13-16-17(26(29,30)31)8-6-9-19(16)28/h4-10,14,20,35H,11-13H2,1-3H3,(H,32,37)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate?

tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate has a molecular weight of 616.41 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-(2-hydroxyphenyl)propyl]carbamate is sourced from PubChem (CID 71055911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).