7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C25H28F3N5O3 — CID 91266090

About 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 91266090) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• PubChem CID: 91266090
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• SMILES: Cc1cc(C2N=C(CN3CCN(C)CC3)ON2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
• InChI: InChI=1S/C25H28F3N5O3/c1-16-11-18(23-29-21(36-30-23)15-32-9-7-31(2)8-10-32)12-19-14-33(24(34)22(16)19)13-17-3-5-20(6-4-17)35-25(26,27)28/h3-6,11-12,23,30H,7-10,13-15H2,1-2H3
• InChIKey: SEYSJMVVLLJLJA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 91266090) is 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cc(C2N=C(CN3CCN(C)CC3)ON2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.

What is the InChIKey of 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The InChIKey is SEYSJMVVLLJLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-16-11-18(23-29-21(36-30-23)15-32-9-7-31(2)8-10-32)12-19-14-33(24(34)22(16)19)13-17-3-5-20(6-4-17)35-25(26,27)28/h3-6,11-12,23,30H,7-10,13-15H2,1-2H3.

What are the key properties of 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 503.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 91266090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).