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

C28H28F3N3O6 — CID 10053504

IUPACbenzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1cc(Cc2cccc(O)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O6/c1-17(2)24(25(37)28(29,30)31)33-23(36)15-34-14-20(11-19-9-6-10-21(35)12-19)13-22(26(34)38)32-27(39)40-16-18-7-4-3-5-8-18/h3-10,12-14,17,24,35H,11,15-16H2,1-2H3,(H,32,39)(H,33,36)
InChIKeyIAAGFSCQEJJDKR-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.17
Rot. Bonds10

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

benzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10053504) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is benzyl N-[5-[(3-hydroxyphenyl)methyl]-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-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10053504
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Namebenzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1cc(Cc2cccc(O)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H28F3N3O6/c1-17(2)24(25(37)28(29,30)31)33-23(36)15-34-14-20(11-19-9-6-10-21(35)12-19)13-22(26(34)38)32-27(39)40-16-18-7-4-3-5-8-18/h3-10,12-14,17,24,35H,11,15-16H2,1-2H3,(H,32,39)(H,33,36)
InChIKeyIAAGFSCQEJJDKR-UHFFFAOYSA-N
XLogP4.17
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[5-[(3-hydroxyphenyl)methyl]-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-[5-[(3-hydroxyphenyl)methyl]-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-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10053504) is benzyl N-[5-[(3-hydroxyphenyl)methyl]-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-[5-[(3-hydroxyphenyl)methyl]-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-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1cc(Cc2cccc(O)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
The InChIKey is IAAGFSCQEJJDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-17(2)24(25(37)28(29,30)31)33-23(36)15-34-14-20(11-19-9-6-10-21(35)12-19)13-22(26(34)38)32-27(39)40-16-18-7-4-3-5-8-18/h3-10,12-14,17,24,35H,11,15-16H2,1-2H3,(H,32,39)(H,33,36).
What are the key properties of benzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate?
benzyl N-[5-[(3-hydroxyphenyl)methyl]-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 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(3-hydroxyphenyl)methyl]-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 10053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).