3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C29H26F3N3O4S — CID 135926483

About 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926483) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 135926483
• Molecular Formula: C29H26F3N3O4S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.16
• IUPAC Name: 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(C3CC3)c2)C1
• InChI: InChI=1S/C29H26F3N3O4S/c1-28(2)15-20-13-19(17-5-8-21(9-6-17)29(30,31)32)7-12-25(20)35(16-28)40(37,38)22-10-11-23(24(14-22)18-3-4-18)26-33-27(36)39-34-26/h5-14,18H,3-4,15-16H2,1-2H3,(H,33,34,36)
• InChIKey: KHOCEBZZDRJUOH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 96.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926483) is 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)c(C3CC3)c2)C1.

What is the InChIKey of 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is KHOCEBZZDRJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-28(2)15-20-13-19(17-5-8-21(9-6-17)29(30,31)32)7-12-25(20)35(16-28)40(37,38)22-10-11-23(24(14-22)18-3-4-18)26-33-27(36)39-34-26/h5-14,18H,3-4,15-16H2,1-2H3,(H,33,34,36).

What are the key properties of 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 569.61 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).