(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C26H26F2N2O3 — CID 67944323

IUPAC(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCn2c(C3CCC3)nc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H26F2N2O3/c27-19-8-4-16(5-9-19)24-25(17-6-10-20(28)11-7-17)30(26(29-24)18-2-1-3-18)13-12-22-14-21(31)15-23(32)33-22/h4-11,18,21-22,31H,1-3,12-15H2/t21-,22-/m1/s1
InChIKeyDTFWDGQKNDFMPL-FGZHOGPDSA-N
MW452.50 g/mol
LogP5.22
Rot. Bonds6

About (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 67944323) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID67944323
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC Name(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](CCn2c(C3CCC3)nc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H26F2N2O3/c27-19-8-4-16(5-9-19)24-25(17-6-10-20(28)11-7-17)30(26(29-24)18-2-1-3-18)13-12-22-14-21(31)15-23(32)33-22/h4-11,18,21-22,31H,1-3,12-15H2/t21-,22-/m1/s1
InChIKeyDTFWDGQKNDFMPL-FGZHOGPDSA-N
XLogP5.22
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 67944323) is (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](CCn2c(C3CCC3)nc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is DTFWDGQKNDFMPL-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c27-19-8-4-16(5-9-19)24-25(17-6-10-20(28)11-7-17)30(26(29-24)18-2-1-3-18)13-12-22-14-21(31)15-23(32)33-22/h4-11,18,21-22,31H,1-3,12-15H2/t21-,22-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 452.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).