1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile

C29H29F3N6O2 — CID 139349819

About 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile

1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile (PubChem CID 139349819) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 139349819
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(C#N)CC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C29H29F3N6O2/c1-36-18-34-35-26(36)12-28(16-40-17-28)21-3-2-4-22(11-21)38-15-24-23(27(38)39)9-20(10-25(24)29(30,31)32)14-37-7-5-19(13-33)6-8-37/h2-4,9-11,18-19H,5-8,12,14-17H2,1H3
• InChIKey: PUEFUICNIKZWDQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile (CID 139349819) is 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(C#N)CC5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is PUEFUICNIKZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-36-18-34-35-26(36)12-28(16-40-17-28)21-3-2-4-22(11-21)38-15-24-23(27(38)39)9-20(10-25(24)29(30,31)32)14-37-7-5-19(13-33)6-8-37/h2-4,9-11,18-19H,5-8,12,14-17H2,1H3.

What are the key properties of 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile?

1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 550.59 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 139349819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).