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

C28H28F3N3O5 — CID 22405509

IUPACbenzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1-c1ccccc1
InChIInChI=1S/C28H28F3N3O5/c1-17(2)23(25(36)28(29,30)31)33-22(35)15-34-24(20-12-8-5-9-13-20)18(3)14-21(26(34)37)32-27(38)39-16-19-10-6-4-7-11-19/h4-14,17,23H,15-16H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyFAKTVHKYOGGAAB-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.84
Rot. Bonds9

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

benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate (PubChem CID 22405509) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
PubChem CID22405509
Molecular FormulaC28H28F3N3O5
Molecular Weight543.54 g/mol
Exact Mass543.20
IUPAC Namebenzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1-c1ccccc1
InChIInChI=1S/C28H28F3N3O5/c1-17(2)23(25(36)28(29,30)31)33-22(35)15-34-24(20-12-8-5-9-13-20)18(3)14-21(26(34)37)32-27(38)39-16-19-10-6-4-7-11-19/h4-14,17,23H,15-16H2,1-3H3,(H,32,38)(H,33,35)
InChIKeyFAKTVHKYOGGAAB-UHFFFAOYSA-N
XLogP4.84
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate (CID 22405509) is benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate is Cc1cc(NC(=O)OCc2ccccc2)c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1-c1ccccc1.
What is the InChIKey of benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is FAKTVHKYOGGAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-17(2)23(25(36)28(29,30)31)33-22(35)15-34-24(20-12-8-5-9-13-20)18(3)14-21(26(34)37)32-27(38)39-16-19-10-6-4-7-11-19/h4-14,17,23H,15-16H2,1-3H3,(H,32,38)(H,33,35).
What are the key properties of benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate?
benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 543.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-methyl-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 22405509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).