4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one

C26H27F3N4O3 — CID 71123144

IUPAC4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one
SMILESCNc1cc(-c2nc(C(C)C)n(/C=C/C3CC(O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C26H27F3N4O3/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-20-13-19(34)14-22(35)36-20/h4-12,15,19-20,34H,13-14H2,1-3H3,(H,30,31)/b10-8+
InChIKeyIVQYQIQUOVWOMM-CSKARUKUSA-N
MW500.52 g/mol
LogP5.33
Rot. Bonds6

About 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one

4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one (PubChem CID 71123144) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one
PubChem CID71123144
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one
SMILESCNc1cc(-c2nc(C(C)C)n(/C=C/C3CC(O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C26H27F3N4O3/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-20-13-19(34)14-22(35)36-20/h4-12,15,19-20,34H,13-14H2,1-3H3,(H,30,31)/b10-8+
InChIKeyIVQYQIQUOVWOMM-CSKARUKUSA-N
XLogP5.33
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one?
The IUPAC name of 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one (CID 71123144) is 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one.
What is the SMILES notation for 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one?
The canonical SMILES for 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one is CNc1cc(-c2nc(C(C)C)n(/C=C/C3CC(O)CC(=O)O3)c2-c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one?
The InChIKey is IVQYQIQUOVWOMM-CSKARUKUSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15(2)25-32-23(16-7-9-31-21(12-16)30-3)24(17-5-4-6-18(11-17)26(27,28)29)33(25)10-8-20-13-19(34)14-22(35)36-20/h4-12,15,19-20,34H,13-14H2,1-3H3,(H,30,31)/b10-8+.
What are the key properties of 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one?
4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one has a molecular weight of 500.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(E)-2-[4-[2-(methylamino)-4-pyridinyl]-2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 71123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).