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

C27H26F3N3O5 — CID 10369681

IUPACbenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H26F3N3O5/c1-17(2)23(24(35)27(28,29)30)32-22(34)15-33-21(19-11-7-4-8-12-19)14-13-20(25(33)36)31-26(37)38-16-18-9-5-3-6-10-18/h3-14,17,23H,15-16H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyMQIPGYPHWSTWGE-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.54
Rot. Bonds9

About benzyl N-[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-[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 10369681) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is benzyl N-[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-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
PubChem CID10369681
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C27H26F3N3O5/c1-17(2)23(24(35)27(28,29)30)32-22(34)15-33-21(19-11-7-4-8-12-19)14-13-20(25(33)36)31-26(37)38-16-18-9-5-3-6-10-18/h3-14,17,23H,15-16H2,1-2H3,(H,31,37)(H,32,34)
InChIKeyMQIPGYPHWSTWGE-UHFFFAOYSA-N
XLogP4.54
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[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-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate (CID 10369681) is benzyl N-[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-[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-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[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 MQIPGYPHWSTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-17(2)23(24(35)27(28,29)30)32-22(34)15-33-21(19-11-7-4-8-12-19)14-13-20(25(33)36)31-26(37)38-16-18-9-5-3-6-10-18/h3-14,17,23H,15-16H2,1-2H3,(H,31,37)(H,32,34).
What are the key properties of benzyl N-[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-[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 529.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[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 10369681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).