6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C27H25F6N5O2 — CID 164868893

About 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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 164868893) has the molecular formula C27H25F6N5O2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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: 164868893
• Molecular Formula: C27H25F6N5O2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.19
• IUPAC Name: 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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(CN5CC(C(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C27H25F6N5O2/c1-36-14-34-35-24(36)22(28)26(12-40-13-26)17-3-2-4-18(7-17)38-11-20-19(25(38)39)5-15(6-21(20)27(31,32)33)8-37-9-16(10-37)23(29)30/h2-7,14,16,22-23H,8-13H2,1H3/t22-/m1/s1
• InChIKey: UFVKFIYDJBDAJE-JOCHJYFZSA-N
• XLogP: 4.67
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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 164868893) is 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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(CN5CC(C(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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 UFVKFIYDJBDAJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25F6N5O2/c1-36-14-34-35-24(36)22(28)26(12-40-13-26)17-3-2-4-18(7-17)38-11-20-19(25(38)39)5-15(6-21(20)27(31,32)33)8-37-9-16(10-37)23(29)30/h2-7,14,16,22-23H,8-13H2,1H3/t22-/m1/s1.

What are the key properties of 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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 565.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(difluoromethyl)azetidin-1-yl]methyl]-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 164868893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).