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

C23H27F3N4O5 — CID 10435916

IUPACbenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate
SMILESCC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H27F3N4O5/c1-13(2)18(19(32)23(24,25)26)29-17(31)11-30-20(14(3)4)27-10-16(21(30)33)28-22(34)35-12-15-8-6-5-7-9-15/h5-10,13-14,18H,11-12H2,1-4H3,(H,28,34)(H,29,31)
InChIKeyAAQMXARWZZCRRO-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.39
Rot. Bonds9

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

benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate (PubChem CID 10435916) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate
PubChem CID10435916
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate
SMILESCC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C23H27F3N4O5/c1-13(2)18(19(32)23(24,25)26)29-17(31)11-30-20(14(3)4)27-10-16(21(30)33)28-22(34)35-12-15-8-6-5-7-9-15/h5-10,13-14,18H,11-12H2,1-4H3,(H,28,34)(H,29,31)
InChIKeyAAQMXARWZZCRRO-UHFFFAOYSA-N
XLogP3.39
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate (CID 10435916) is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate is CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate?
The InChIKey is AAQMXARWZZCRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-13(2)18(19(32)23(24,25)26)29-17(31)11-30-20(14(3)4)27-10-16(21(30)33)28-22(34)35-12-15-8-6-5-7-9-15/h5-10,13-14,18H,11-12H2,1-4H3,(H,28,34)(H,29,31).
What are the key properties of benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate?
benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate has a molecular weight of 496.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-propan-2-ylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10435916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).