2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide

C23H22F4N4O5S — CID 68719632

IUPAC2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
SMILESCCOc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C23H22F4N4O5S/c1-3-18-19(20(28)32)31(22(29-18)36-4-2)12-14-10-9-13(11-17(14)24)15-7-5-6-8-16(15)21(33)30-37(34,35)23(25,26)27/h5-11H,3-4,12H2,1-2H3,(H2,28,32)(H,30,33)
InChIKeyJIUCCTDOESZCPZ-UHFFFAOYSA-N
MW542.51 g/mol
LogP3.38
Rot. Bonds9

About 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide

2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide (PubChem CID 68719632) has the molecular formula C23H22F4N4O5S and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
PubChem CID68719632
Molecular FormulaC23H22F4N4O5S
Molecular Weight542.51 g/mol
Exact Mass542.12
IUPAC Name2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide
SMILESCCOc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C23H22F4N4O5S/c1-3-18-19(20(28)32)31(22(29-18)36-4-2)12-14-10-9-13(11-17(14)24)15-7-5-6-8-16(15)21(33)30-37(34,35)23(25,26)27/h5-11H,3-4,12H2,1-2H3,(H2,28,32)(H,30,33)
InChIKeyJIUCCTDOESZCPZ-UHFFFAOYSA-N
XLogP3.38
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide (CID 68719632) is 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide is CCOc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is JIUCCTDOESZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O5S/c1-3-18-19(20(28)32)31(22(29-18)36-4-2)12-14-10-9-13(11-17(14)24)15-7-5-6-8-16(15)21(33)30-37(34,35)23(25,26)27/h5-11H,3-4,12H2,1-2H3,(H2,28,32)(H,30,33).
What are the key properties of 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide?
2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-ethyl-3-[[2-fluoro-4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 68719632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).