6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H27F4N5O2 — CID 164869000

About 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869000) has the molecular formula C28H27F4N5O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869000
• Molecular Formula: C28H27F4N5O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6CC5C6)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H27F4N5O2/c1-35-15-33-34-25(35)24(29)27(13-39-14-27)18-3-2-4-19(9-18)37-12-22-21(26(37)38)7-17(8-23(22)28(30,31)32)11-36-10-16-5-20(36)6-16/h2-4,7-9,15-16,20,24H,5-6,10-14H2,1H3/t16?,20?,24-/m1/s1
• InChIKey: KQINMHQPISZAOX-XWKHCGOCSA-N
• XLogP: 4.57
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869000) is 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(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-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6CC5C6)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is KQINMHQPISZAOX-XWKHCGOCSA-N. The full InChI is InChI=1S/C28H27F4N5O2/c1-35-15-33-34-25(35)24(29)27(13-39-14-27)18-3-2-4-19(9-18)37-12-22-21(26(37)38)7-17(8-23(22)28(30,31)32)11-36-10-16-5-20(36)6-16/h2-4,7-9,15-16,20,24H,5-6,10-14H2,1H3/t16?,20?,24-/m1/s1.

What are the key properties of 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 541.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-azabicyclo[2.1.1]hexan-2-ylmethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).