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

C28H27F4N3O5 — CID 10393052

IUPACbenzyl N-[5-[(4-fluorophenyl)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(Cc2ccc(F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H27F4N3O5/c1-17(2)24(25(37)28(30,31)32)34-23(36)15-35-14-20(12-18-8-10-21(29)11-9-18)13-22(26(35)38)33-27(39)40-16-19-6-4-3-5-7-19/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyGHECFILJNTUBQJ-UHFFFAOYSA-N
MW561.53 g/mol
LogP4.60
Rot. Bonds10

About benzyl N-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (PubChem CID 10393052) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is benzyl N-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate
PubChem CID10393052
Molecular FormulaC28H27F4N3O5
Molecular Weight561.53 g/mol
Exact Mass561.19
IUPAC Namebenzyl N-[5-[(4-fluorophenyl)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(Cc2ccc(F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C28H27F4N3O5/c1-17(2)24(25(37)28(30,31)32)34-23(36)15-35-14-20(12-18-8-10-21(29)11-9-18)13-22(26(35)38)33-27(39)40-16-19-6-4-3-5-7-19/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyGHECFILJNTUBQJ-UHFFFAOYSA-N
XLogP4.60
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-3-pyridinyl]carbamate (CID 10393052) is benzyl N-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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(Cc2ccc(F)cc2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[5-[(4-fluorophenyl)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 GHECFILJNTUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O5/c1-17(2)24(25(37)28(30,31)32)34-23(36)15-35-14-20(12-18-8-10-21(29)11-9-18)13-22(26(35)38)33-27(39)40-16-19-6-4-3-5-7-19/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,33,39)(H,34,36).
What are the key properties of benzyl N-[5-[(4-fluorophenyl)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-[(4-fluorophenyl)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 561.53 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(4-fluorophenyl)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 10393052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).