ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate

C22H22F3N3O2 — CID 142157276

IUPACethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1nc2ccccc2n1-c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-5-30-19(29)12-18(22(23,24)25)27-21-26-16-8-6-7-9-17(16)28(21)20-14(3)10-13(2)11-15(20)4/h6-12H,5H2,1-4H3,(H,26,27)/b18-12+
InChIKeyTZFNQFASTGLBHE-LDADJPATSA-N
MW417.43 g/mol
LogP5.37
Rot. Bonds5

About ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate (PubChem CID 142157276) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate
PubChem CID142157276
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1nc2ccccc2n1-c1c(C)cc(C)cc1C)C(F)(F)F
InChIInChI=1S/C22H22F3N3O2/c1-5-30-19(29)12-18(22(23,24)25)27-21-26-16-8-6-7-9-17(16)28(21)20-14(3)10-13(2)11-15(20)4/h6-12H,5H2,1-4H3,(H,26,27)/b18-12+
InChIKeyTZFNQFASTGLBHE-LDADJPATSA-N
XLogP5.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate (CID 142157276) is ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate is CCOC(=O)/C=C(/Nc1nc2ccccc2n1-c1c(C)cc(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate?
The InChIKey is TZFNQFASTGLBHE-LDADJPATSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-5-30-19(29)12-18(22(23,24)25)27-21-26-16-8-6-7-9-17(16)28(21)20-14(3)10-13(2)11-15(20)4/h6-12H,5H2,1-4H3,(H,26,27)/b18-12+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate has a molecular weight of 417.43 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-[[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]amino]but-2-enoate is sourced from PubChem (CID 142157276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).