3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

C24H15F3N4O3 — CID 53061229

IUPAC3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H15F3N4O3/c25-24(26,27)17-8-4-7-15(11-17)20-29-21(34-30-20)16-9-10-18-19(12-16)28-23(33)31(22(18)32)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,33)
InChIKeyKYHGTGSJJZLSPN-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.47
Rot. Bonds4

About 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (PubChem CID 53061229) has the molecular formula C24H15F3N4O3 and a molecular weight of 464.40 g/mol. Its IUPAC name is 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
PubChem CID53061229
Molecular FormulaC24H15F3N4O3
Molecular Weight464.40 g/mol
Exact Mass464.11
IUPAC Name3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H15F3N4O3/c25-24(26,27)17-8-4-7-15(11-17)20-29-21(34-30-20)16-9-10-18-19(12-16)28-23(33)31(22(18)32)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,33)
InChIKeyKYHGTGSJJZLSPN-UHFFFAOYSA-N
XLogP4.47
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (CID 53061229) is 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The InChIKey is KYHGTGSJJZLSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3/c25-24(26,27)17-8-4-7-15(11-17)20-29-21(34-30-20)16-9-10-18-19(12-16)28-23(33)31(22(18)32)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,28,33).
What are the key properties of 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione has a molecular weight of 464.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53061229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).