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

C21H17F3N4O4 — CID 131702454

IUPAC3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1=O
InChIInChI=1S/C21H17F3N4O4/c1-2-11-27-19(29)15-5-3-4-6-16(15)28(20(27)30)12-17-25-18(26-32-17)13-7-9-14(10-8-13)31-21(22,23)24/h3-10H,2,11-12H2,1H3
InChIKeyMAJIJWKRIINSGO-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.57
Rot. Bonds6

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

3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 131702454) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID131702454
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1=O
InChIInChI=1S/C21H17F3N4O4/c1-2-11-27-19(29)15-5-3-4-6-16(15)28(20(27)30)12-17-25-18(26-32-17)13-7-9-14(10-8-13)31-21(22,23)24/h3-10H,2,11-12H2,1H3
InChIKeyMAJIJWKRIINSGO-UHFFFAOYSA-N
XLogP3.57
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 131702454) is 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is CCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1=O.
What is the InChIKey of 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is MAJIJWKRIINSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-2-11-27-19(29)15-5-3-4-6-16(15)28(20(27)30)12-17-25-18(26-32-17)13-7-9-14(10-8-13)31-21(22,23)24/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 446.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 131702454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).