2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28F3N7O — CID 155200505

About 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155200505) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 155200505
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1-c1cnn(C)c1-c1cccc(N2Cc3c(cc(CN4CCCCC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C28H28F3N7O/c1-35-17-32-34-26(35)22-14-33-36(2)25(22)19-7-6-8-20(13-19)38-16-23-21(27(38)39)11-18(12-24(23)28(29,30)31)15-37-9-4-3-5-10-37/h6-8,11-14,17H,3-5,9-10,15-16H2,1-2H3
• InChIKey: IGZIXGRZOCGHAO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155200505) is 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cnn(C)c1-c1cccc(N2Cc3c(cc(CN4CCCCC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is IGZIXGRZOCGHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-35-17-32-34-26(35)22-14-33-36(2)25(22)19-7-6-8-20(13-19)38-16-23-21(27(38)39)11-18(12-24(23)28(29,30)31)15-37-9-4-3-5-10-37/h6-8,11-14,17H,3-5,9-10,15-16H2,1-2H3.

What are the key properties of 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 535.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155200505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).