tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate

C27H28BrF4N3O4 — CID 68884232

IUPACtert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate
SMILESCc1c(Br)c(=O)n(C[C@H](c2ccccc2)N(C)C(=O)OC(C)(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C27H28BrF4N3O4/c1-16-22(28)23(36)35(24(37)34(16)14-18-19(27(30,31)32)12-9-13-20(18)29)15-21(17-10-7-6-8-11-17)33(5)25(38)39-26(2,3)4/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1
InChIKeyFRYAICDFIOVZRY-OAQYLSRUSA-N
MW614.43 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate

tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate (PubChem CID 68884232) has the molecular formula C27H28BrF4N3O4 and a molecular weight of 614.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate
PubChem CID68884232
Molecular FormulaC27H28BrF4N3O4
Molecular Weight614.43 g/mol
Exact Mass613.12
IUPAC Nametert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate
SMILESCc1c(Br)c(=O)n(C[C@H](c2ccccc2)N(C)C(=O)OC(C)(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C27H28BrF4N3O4/c1-16-22(28)23(36)35(24(37)34(16)14-18-19(27(30,31)32)12-9-13-20(18)29)15-21(17-10-7-6-8-11-17)33(5)25(38)39-26(2,3)4/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1
InChIKeyFRYAICDFIOVZRY-OAQYLSRUSA-N
XLogP5.90
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.43
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate (CID 68884232) is tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate is Cc1c(Br)c(=O)n(C[C@H](c2ccccc2)N(C)C(=O)OC(C)(C)C)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate?
The InChIKey is FRYAICDFIOVZRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28BrF4N3O4/c1-16-22(28)23(36)35(24(37)34(16)14-18-19(27(30,31)32)12-9-13-20(18)29)15-21(17-10-7-6-8-11-17)33(5)25(38)39-26(2,3)4/h6-13,21H,14-15H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate?
tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate has a molecular weight of 614.43 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[5-bromo-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]-N-methylcarbamate is sourced from PubChem (CID 68884232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).