3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

C22H19F3N4O3 — CID 30850025

IUPAC3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCC[C@H](C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O
InChIInChI=1S/C22H19F3N4O3/c1-3-13(2)29-20(30)16-9-4-5-10-17(16)28(21(29)31)12-18-26-19(27-32-18)14-7-6-8-15(11-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyXDLOTQMZFJQURK-ZDUSSCGKSA-N
MW444.41 g/mol
LogP4.25
Rot. Bonds5

About 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione

3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 30850025) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID30850025
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCC[C@H](C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O
InChIInChI=1S/C22H19F3N4O3/c1-3-13(2)29-20(30)16-9-4-5-10-17(16)28(21(29)31)12-18-26-19(27-32-18)14-7-6-8-15(11-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyXDLOTQMZFJQURK-ZDUSSCGKSA-N
XLogP4.25
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 30850025) is 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CC[C@H](C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is XDLOTQMZFJQURK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-3-13(2)29-20(30)16-9-4-5-10-17(16)28(21(29)31)12-18-26-19(27-32-18)14-7-6-8-15(11-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 444.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 30850025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).