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

C28H28F5N5O2 — CID 139350631

About 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350631) has the molecular formula C28H28F5N5O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139350631
• Molecular Formula: C28H28F5N5O2
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.22
• IUPAC Name: 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H28F5N5O2/c1-36-16-34-35-25(36)24(30)27(14-40-15-27)18-3-2-4-20(11-18)38-13-22-21(26(38)39)9-17(10-23(22)28(31,32)33)12-37-7-5-19(29)6-8-37/h2-4,9-11,16,19,24H,5-8,12-15H2,1H3/t24-/m0/s1
• InChIKey: NFFLVSSOYRBZPJ-DEOSSOPVSA-N
• XLogP: 4.91
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350631) is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

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

The canonical SMILES for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is NFFLVSSOYRBZPJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28F5N5O2/c1-36-16-34-35-25(36)24(30)27(14-40-15-27)18-3-2-4-20(11-18)38-13-22-21(26(38)39)9-17(10-23(22)28(31,32)33)12-37-7-5-19(29)6-8-37/h2-4,9-11,16,19,24H,5-8,12-15H2,1H3/t24-/m0/s1.

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

2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 561.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).