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

C26H19F3N4O3 — CID 53061324

IUPAC3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)ccc2c(=O)n1CCCc1ccccc1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)19-11-8-17(9-12-19)22-31-23(36-32-22)18-10-13-20-21(15-18)30-25(35)33(24(20)34)14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,30,35)
InChIKeyNRVSISGEPJJGNP-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.06
Rot. Bonds6

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

3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (PubChem CID 53061324) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
PubChem CID53061324
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)ccc2c(=O)n1CCCc1ccccc1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)19-11-8-17(9-12-19)22-31-23(36-32-22)18-10-13-20-21(15-18)30-25(35)33(24(20)34)14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,30,35)
InChIKeyNRVSISGEPJJGNP-UHFFFAOYSA-N
XLogP5.06
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione (CID 53061324) is 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)ccc2c(=O)n1CCCc1ccccc1.
What is the InChIKey of 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
The InChIKey is NRVSISGEPJJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c27-26(28,29)19-11-8-17(9-12-19)22-31-23(36-32-22)18-10-13-20-21(15-18)30-25(35)33(24(20)34)14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15H,4,7,14H2,(H,30,35).
What are the key properties of 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione?
3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione has a molecular weight of 492.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)-7-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 53061324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).