(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C31H36FN3O3 — CID 22843814

IUPAC(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2cccc(NC3CCCCC3)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H36FN3O3/c1-20(2)31-34-29(22-7-6-10-25(17-22)33-24-8-4-3-5-9-24)30(21-11-13-23(32)14-12-21)35(31)16-15-27-18-26(36)19-28(37)38-27/h6-7,10-17,20,24,26-27,33,36H,3-5,8-9,18-19H2,1-2H3/b16-15+/t26-,27-/m1/s1
InChIKeyRXDYXYSHYOCNQO-HKZHYBCFSA-N
MW517.65 g/mol
LogP6.76
Rot. Bonds7

About (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 22843814) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID22843814
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2cccc(NC3CCCCC3)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C31H36FN3O3/c1-20(2)31-34-29(22-7-6-10-25(17-22)33-24-8-4-3-5-9-24)30(21-11-13-23(32)14-12-21)35(31)16-15-27-18-26(36)19-28(37)38-27/h6-7,10-17,20,24,26-27,33,36H,3-5,8-9,18-19H2,1-2H3/b16-15+/t26-,27-/m1/s1
InChIKeyRXDYXYSHYOCNQO-HKZHYBCFSA-N
XLogP6.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 22843814) is (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(-c2cccc(NC3CCCCC3)c2)c(-c2ccc(F)cc2)n1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is RXDYXYSHYOCNQO-HKZHYBCFSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-20(2)31-34-29(22-7-6-10-25(17-22)33-24-8-4-3-5-9-24)30(21-11-13-23(32)14-12-21)35(31)16-15-27-18-26(36)19-28(37)38-27/h6-7,10-17,20,24,26-27,33,36H,3-5,8-9,18-19H2,1-2H3/b16-15+/t26-,27-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 517.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 22843814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).