3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

C25H17F3N4O4 — CID 53061337

IUPAC3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3c2=O)cc1
InChIInChI=1S/C25H17F3N4O4/c1-14-2-4-15(5-3-14)13-32-23(33)19-11-8-17(12-20(19)29-24(32)34)22-30-21(31-36-22)16-6-9-18(10-7-16)35-25(26,27)28/h2-12H,13H2,1H3,(H,29,34)
InChIKeyZKWZLXRPUBIKTM-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.66
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione

3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (PubChem CID 53061337) has the molecular formula C25H17F3N4O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
PubChem CID53061337
Molecular FormulaC25H17F3N4O4
Molecular Weight494.43 g/mol
Exact Mass494.12
IUPAC Name3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3c2=O)cc1
InChIInChI=1S/C25H17F3N4O4/c1-14-2-4-15(5-3-14)13-32-23(33)19-11-8-17(12-20(19)29-24(32)34)22-30-21(31-36-22)16-6-9-18(10-7-16)35-25(26,27)28/h2-12H,13H2,1H3,(H,29,34)
InChIKeyZKWZLXRPUBIKTM-UHFFFAOYSA-N
XLogP4.66
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-quinazoline-2,4-dione
CID 53061368
3-[(3-chlorophenyl)methyl]-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061366
3-benzyl-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061229
1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712164
7-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methoxyethyl)-1H-quinazoline-2,4-dione
CID 53061281
3-[(2-fluorophenyl)methyl]-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061332
3-[(3-methoxyphenyl)methyl]-7-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061240
3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061324
7-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-1H-quinazoline-2,4-dione
CID 53061396
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
3-(3-phenylpropyl)-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061322
3-(4-methoxyphenyl)-7-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
CID 53061213

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (CID 53061337) is 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is Cc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)ccc3c2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The InChIKey is ZKWZLXRPUBIKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4/c1-14-2-4-15(5-3-14)13-32-23(33)19-11-8-17(12-20(19)29-24(32)34)22-30-21(31-36-22)16-6-9-18(10-7-16)35-25(26,27)28/h2-12H,13H2,1H3,(H,29,34).
What are the key properties of 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione has a molecular weight of 494.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-7-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).