tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate

C24H24ClFN2O3 — CID 91118872

IUPACtert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C24H24ClFN2O3/c1-24(2,3)31-23(30)27-13-16-4-6-17(7-5-16)18-9-11-22(29)28(14-18)15-19-8-10-20(25)12-21(19)26/h4-12,14H,13,15H2,1-3H3,(H,27,30)
InChIKeyZIANIYJFJBOJPU-UHFFFAOYSA-N
MW442.92 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 91118872) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID91118872
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Nametert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C24H24ClFN2O3/c1-24(2,3)31-23(30)27-13-16-4-6-17(7-5-16)18-9-11-22(29)28(14-18)15-19-8-10-20(25)12-21(19)26/h4-12,14H,13,15H2,1-3H3,(H,27,30)
InChIKeyZIANIYJFJBOJPU-UHFFFAOYSA-N
XLogP5.38
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate
CID 91593705
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[[4-[5-(methylamino)-1H-pyrrol-3-yl]phenyl]methyl]carbamate
CID 141329791
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
CID 142209831
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate (CID 91118872) is tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is ZIANIYJFJBOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-24(2,3)31-23(30)27-13-16-4-6-17(7-5-16)18-9-11-22(29)28(14-18)15-19-8-10-20(25)12-21(19)26/h4-12,14H,13,15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 442.92 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91118872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).