6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C31H30F3N5O3 — CID 71123138

IUPAC6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1/C=C/C1CC(O)CC(=O)O1
InChIInChI=1S/C31H30F3N5O3/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-23-17-22(40)18-25(41)42-23/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/b15-13+
InChIKeyWJQJVFYJNCINSM-FYWRMAATSA-N
MW577.61 g/mol
LogP6.60
Rot. Bonds6

About 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 71123138) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID71123138
Molecular FormulaC31H30F3N5O3
Molecular Weight577.61 g/mol
Exact Mass577.23
IUPAC Name6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1/C=C/C1CC(O)CC(=O)O1
InChIInChI=1S/C31H30F3N5O3/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-23-17-22(40)18-25(41)42-23/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/b15-13+
InChIKeyWJQJVFYJNCINSM-FYWRMAATSA-N
XLogP6.60
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 71123138) is 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)(C)c1nc(-c2ccnc(Nc3ccccc3)n2)c(-c2cccc(C(F)(F)F)c2)n1/C=C/C1CC(O)CC(=O)O1.
What is the InChIKey of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is WJQJVFYJNCINSM-FYWRMAATSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-30(2,3)28-38-26(24-12-14-35-29(37-24)36-21-10-5-4-6-11-21)27(19-8-7-9-20(16-19)31(32,33)34)39(28)15-13-23-17-22(40)18-25(41)42-23/h4-16,22-23,40H,17-18H2,1-3H3,(H,35,36,37)/b15-13+.
What are the key properties of 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 577.61 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(2-anilinopyrimidin-4-yl)-2-tert-butyl-5-[3-(trifluoromethyl)phenyl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71123138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).