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

C25H24F3N5O5 — CID 10029970

IUPACbenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-ylpyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)32-19(34)13-33-22(17-9-6-10-29-11-17)30-12-18(23(33)36)31-24(37)38-14-16-7-4-3-5-8-16/h3-12,15,20H,13-14H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyBRTWNDKWSTYBKB-UHFFFAOYSA-N
MW531.49 g/mol
LogP3.33
Rot. Bonds9

About benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-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-pyridin-3-ylpyrimidin-5-yl]carbamate (PubChem CID 10029970) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 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-pyridin-3-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-pyridin-3-ylpyrimidin-5-yl]carbamate
PubChem CID10029970
Molecular FormulaC25H24F3N5O5
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-ylpyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)32-19(34)13-33-22(17-9-6-10-29-11-17)30-12-18(23(33)36)31-24(37)38-14-16-7-4-3-5-8-16/h3-12,15,20H,13-14H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyBRTWNDKWSTYBKB-UHFFFAOYSA-N
XLogP3.33
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-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-pyridin-3-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-pyridin-3-ylpyrimidin-5-yl]carbamate (CID 10029970) is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-pyridin-3-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-pyridin-3-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-pyridin-3-ylpyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2cccnc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
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-pyridin-3-ylpyrimidin-5-yl]carbamate?
The InChIKey is BRTWNDKWSTYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5/c1-15(2)20(21(35)25(26,27)28)32-19(34)13-33-22(17-9-6-10-29-11-17)30-12-18(23(33)36)31-24(37)38-14-16-7-4-3-5-8-16/h3-12,15,20H,13-14H2,1-2H3,(H,31,37)(H,32,34).
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-pyridin-3-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-pyridin-3-ylpyrimidin-5-yl]carbamate has a molecular weight of 531.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-3-ylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10029970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).