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

C27H24F6N4O5 — CID 10077271

IUPACbenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H24F6N4O5/c1-15(2)21(22(39)27(31,32)33)36-20(38)13-37-23(17-8-10-18(11-9-17)26(28,29)30)34-12-19(24(37)40)35-25(41)42-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyBHXHUZIFTUJOOO-UHFFFAOYSA-N
MW598.50 g/mol
LogP4.95
Rot. Bonds9

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

benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate (PubChem CID 10077271) has the molecular formula C27H24F6N4O5 and a molecular weight of 598.50 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-[4-(trifluoromethyl)phenyl]pyrimidin-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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate
PubChem CID10077271
Molecular FormulaC27H24F6N4O5
Molecular Weight598.50 g/mol
Exact Mass598.17
IUPAC Namebenzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H24F6N4O5/c1-15(2)21(22(39)27(31,32)33)36-20(38)13-37-23(17-8-10-18(11-9-17)26(28,29)30)34-12-19(24(37)40)35-25(41)42-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyBHXHUZIFTUJOOO-UHFFFAOYSA-N
XLogP4.95
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 54.95
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-[4-(trifluoromethyl)phenyl]pyrimidin-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-[4-(trifluoromethyl)phenyl]pyrimidin-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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate (CID 10077271) is benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-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-[4-(trifluoromethyl)phenyl]pyrimidin-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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate?
The InChIKey is BHXHUZIFTUJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O5/c1-15(2)21(22(39)27(31,32)33)36-20(38)13-37-23(17-8-10-18(11-9-17)26(28,29)30)34-12-19(24(37)40)35-25(41)42-14-16-6-4-3-5-7-16/h3-12,15,21H,13-14H2,1-2H3,(H,35,41)(H,36,38).
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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate?
benzyl N-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate has a molecular weight of 598.50 g/mol, XLogP of 4.95, 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-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 10077271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).