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

C23H19F3N4O4 — CID 30850007

IUPAC3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)15-9-7-14(8-10-15)20-27-19(34-28-20)13-29-18-6-2-1-5-17(18)21(31)30(22(29)32)12-16-4-3-11-33-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyOPIVKDVGXKNRBD-MRXNPFEDSA-N
MW472.42 g/mol
LogP3.46
Rot. Bonds5

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

3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (PubChem CID 30850007) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
PubChem CID30850007
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1C[C@H]1CCCO1
InChIInChI=1S/C23H19F3N4O4/c24-23(25,26)15-9-7-14(8-10-15)20-27-19(34-28-20)13-29-18-6-2-1-5-17(18)21(31)30(22(29)32)12-16-4-3-11-33-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyOPIVKDVGXKNRBD-MRXNPFEDSA-N
XLogP3.46
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione (CID 30850007) is 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is O=c1c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1C[C@H]1CCCO1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
The InChIKey is OPIVKDVGXKNRBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c24-23(25,26)15-9-7-14(8-10-15)20-27-19(34-28-20)13-29-18-6-2-1-5-17(18)21(31)30(22(29)32)12-16-4-3-11-33-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione?
3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione has a molecular weight of 472.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methyl]-1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 30850007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).