6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

C25H24F6N6O — CID 162574105

About 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one

6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 162574105) has the molecular formula C25H24F6N6O and a molecular weight of 538.50 g/mol. Its IUPAC name is 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• PubChem CID: 162574105
• Molecular Formula: C25H24F6N6O
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
• SMILES: Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(N4CCNCC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C25H24F6N6O/c1-23(26,24(27,28)22-34-33-14-35(22)2)15-4-3-5-16(10-15)37-13-19-18(21(37)38)11-17(12-20(19)25(29,30)31)36-8-6-32-7-9-36/h3-5,10-12,14,32H,6-9,13H2,1-2H3/t23-/m1/s1
• InChIKey: IONICYIOWXWRLK-HSZRJFAPSA-N
• XLogP: 4.38
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one (CID 162574105) is 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(N4CCNCC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

The InChIKey is IONICYIOWXWRLK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F6N6O/c1-23(26,24(27,28)22-34-33-14-35(22)2)15-4-3-5-16(10-15)37-13-19-18(21(37)38)11-17(12-20(19)25(29,30)31)36-8-6-32-7-9-36/h3-5,10-12,14,32H,6-9,13H2,1-2H3/t23-/m1/s1.

What are the key properties of 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one?

6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 538.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-piperazin-1-yl-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 162574105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).