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

C21H17F3N4O3 — CID 30849998

IUPAC3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O
InChIInChI=1S/C21H17F3N4O3/c1-12(2)28-19(29)15-8-3-4-9-16(15)27(20(28)30)11-17-25-18(26-31-17)13-6-5-7-14(10-13)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyFWFLDMUUNGBUAP-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.86
Rot. Bonds4

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

3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 30849998) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID30849998
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O
InChIInChI=1S/C21H17F3N4O3/c1-12(2)28-19(29)15-8-3-4-9-16(15)27(20(28)30)11-17-25-18(26-31-17)13-6-5-7-14(10-13)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyFWFLDMUUNGBUAP-UHFFFAOYSA-N
XLogP3.86
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 30849998) is 3-propan-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-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c1=O.
What is the InChIKey of 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is FWFLDMUUNGBUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-12(2)28-19(29)15-8-3-4-9-16(15)27(20(28)30)11-17-25-18(26-31-17)13-6-5-7-14(10-13)21(22,23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 430.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 30849998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).