6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H28F3N5O2 — CID 150585163

About 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 150585163) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 150585163
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H28F3N5O2/c1-34-16-32-33-25(34)11-27(14-38-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)37)7-17(8-23(22)28(29,30)31)12-35-6-5-18-9-24(18)35/h2-4,7-8,10,16,18,24H,5-6,9,11-15H2,1H3/t18-,24+/m0/s1
• InChIKey: IORILWSMLJHCPB-MHECFPHRSA-N
• XLogP: 4.10
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 150585163) is 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H]6C[C@H]65)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is IORILWSMLJHCPB-MHECFPHRSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-34-16-32-33-25(34)11-27(14-38-15-27)19-3-2-4-20(10-19)36-13-22-21(26(36)37)7-17(8-23(22)28(29,30)31)12-35-6-5-18-9-24(18)35/h2-4,7-8,10,16,18,24H,5-6,9,11-15H2,1H3/t18-,24+/m0/s1.

What are the key properties of 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 523.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 150585163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).