3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C30H19F6N3O4S — CID 135924049

About 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135924049) has the molecular formula C30H19F6N3O4S and a molecular weight of 631.55 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135924049
• Molecular Formula: C30H19F6N3O4S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 631.10
• IUPAC Name: 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc(S(=O)(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)c(-c3ccc(C(F)(F)F)cc3)c2)no1
• InChI: InChI=1S/C30H19F6N3O4S/c31-29(32,33)22-7-1-17(2-8-22)19-5-11-25-20(15-19)13-14-39(25)44(41,42)26-12-6-21(27-37-28(40)43-38-27)16-24(26)18-3-9-23(10-4-18)30(34,35)36/h1-12,15-16H,13-14H2,(H,37,38,40)
• InChIKey: WSZDMGFRPUEIHP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135924049) is 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(S(=O)(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)c(-c3ccc(C(F)(F)F)cc3)c2)no1.

What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WSZDMGFRPUEIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6N3O4S/c31-29(32,33)22-7-1-17(2-8-22)19-5-11-25-20(15-19)13-14-39(25)44(41,42)26-12-6-21(27-37-28(40)43-38-27)16-24(26)18-3-9-23(10-4-18)30(34,35)36/h1-12,15-16H,13-14H2,(H,37,38,40).

What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 631.55 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(trifluoromethyl)phenyl]-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135924049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).