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

C28H28F3N3O6 — CID 10099305

IUPACbenzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCOc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C28H28F3N3O6/c1-17(2)24(25(36)28(29,30)31)33-23(35)15-34-22(19-9-11-20(39-3)12-10-19)14-13-21(26(34)37)32-27(38)40-16-18-7-5-4-6-8-18/h4-14,17,24H,15-16H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyGIBOZBAASDGNEK-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.54
Rot. Bonds10

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

benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10099305) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10099305
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Namebenzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCOc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C28H28F3N3O6/c1-17(2)24(25(36)28(29,30)31)33-23(35)15-34-22(19-9-11-20(39-3)12-10-19)14-13-21(26(34)37)32-27(38)40-16-18-7-5-4-6-8-18/h4-14,17,24H,15-16H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyGIBOZBAASDGNEK-UHFFFAOYSA-N
XLogP4.54
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10099305) is benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is COc1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is GIBOZBAASDGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-17(2)24(25(36)28(29,30)31)33-23(35)15-34-22(19-9-11-20(39-3)12-10-19)14-13-21(26(34)37)32-27(38)40-16-18-7-5-4-6-8-18/h4-14,17,24H,15-16H2,1-3H3,(H,32,38)(H,33,35).
What are the key properties of benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate has a molecular weight of 559.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(4-methoxyphenyl)-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10099305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).