3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one

C23H14F4N4O3 — CID 146047763

IUPAC3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2cc(-c3cccc(-c4nc(-c5ccoc5)cc(C(F)(F)F)n4)c3)ccc2F)NO1
InChIInChI=1S/C23H14F4N4O3/c24-17-5-4-13(9-16(17)21-30-22(32)34-31-21)12-2-1-3-14(8-12)20-28-18(15-6-7-33-11-15)10-19(29-20)23(25,26)27/h1-11,21,31H,(H,30,32)
InChIKeyCIOUZSFDZSFDBT-UHFFFAOYSA-N
MW470.38 g/mol
LogP5.47
Rot. Bonds4

About 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one

3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 146047763) has the molecular formula C23H14F4N4O3 and a molecular weight of 470.38 g/mol. Its IUPAC name is 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one
PubChem CID146047763
Molecular FormulaC23H14F4N4O3
Molecular Weight470.38 g/mol
Exact Mass470.10
IUPAC Name3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2cc(-c3cccc(-c4nc(-c5ccoc5)cc(C(F)(F)F)n4)c3)ccc2F)NO1
InChIInChI=1S/C23H14F4N4O3/c24-17-5-4-13(9-16(17)21-30-22(32)34-31-21)12-2-1-3-14(8-12)20-28-18(15-6-7-33-11-15)10-19(29-20)23(25,26)27/h1-11,21,31H,(H,30,32)
InChIKeyCIOUZSFDZSFDBT-UHFFFAOYSA-N
XLogP5.47
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one (CID 146047763) is 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2cc(-c3cccc(-c4nc(-c5ccoc5)cc(C(F)(F)F)n4)c3)ccc2F)NO1.
What is the InChIKey of 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is CIOUZSFDZSFDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O3/c24-17-5-4-13(9-16(17)21-30-22(32)34-31-21)12-2-1-3-14(8-12)20-28-18(15-6-7-33-11-15)10-19(29-20)23(25,26)27/h1-11,21,31H,(H,30,32).
What are the key properties of 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one?
3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 470.38 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 146047763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).