N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide

C28H27FN4O4 — CID 142932057

IUPACN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35)
InChIKeyLZOLHSUPARUCJL-UHFFFAOYSA-N
MW502.55 g/mol
LogP6.12
Rot. Bonds9

About N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide

N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide (PubChem CID 142932057) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
PubChem CID142932057
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC NameN-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1
InChIInChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35)
InChIKeyLZOLHSUPARUCJL-UHFFFAOYSA-N
XLogP6.12
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide (CID 142932057) is N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccc(F)cc3)c(N=O)cc2O)c1-c1ccc(CN(C)CC)cc1.
What is the InChIKey of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LZOLHSUPARUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-30-28(35)26-25(19-8-6-17(7-9-19)16-33(3)5-2)27(37-32-26)22-14-21(23(31-36)15-24(22)34)18-10-12-20(29)13-11-18/h6-15,34H,4-5,16H2,1-3H3,(H,30,35).
What are the key properties of N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[[ethyl(methyl)amino]methyl]phenyl]-5-[5-(4-fluorophenyl)-2-hydroxy-4-nitrosophenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 142932057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).