3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene

C24H26F3N3O2 — CID 170739690

About 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene

3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene (PubChem CID 170739690) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene
• PubChem CID: 170739690
• Molecular Formula: C24H26F3N3O2
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.20
• IUPAC Name: 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene
• SMILES: CCCc1ccc(C(F)(F)F)cc1.Cc1ccc(C2(C)CCNC2=O)cc1-c1nnco1
• InChI: InChI=1S/C14H15N3O2.C10H11F3/c1-9-3-4-10(14(2)5-6-15-13(14)18)7-11(9)12-17-16-8-19-12;1-2-3-8-4-6-9(7-5-8)10(11,12)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,18);4-7H,2-3H2,1H3
• InChIKey: VYBXUXMBAWCIBW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene?

The IUPAC name of 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene (CID 170739690) is 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene.

What is the SMILES notation for 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene?

The canonical SMILES for 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene is CCCc1ccc(C(F)(F)F)cc1.Cc1ccc(C2(C)CCNC2=O)cc1-c1nnco1.

What is the InChIKey of 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene?

The InChIKey is VYBXUXMBAWCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C10H11F3/c1-9-3-4-10(14(2)5-6-15-13(14)18)7-11(9)12-17-16-8-19-12;1-2-3-8-4-6-9(7-5-8)10(11,12)13/h3-4,7-8H,5-6H2,1-2H3,(H,15,18);4-7H,2-3H2,1H3.

What are the key properties of 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene?

3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene has a molecular weight of 445.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[4-methyl-3-(1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-2-one;1-propyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 170739690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).