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

C28H28F5N5O2 — CID 139350073

About 6-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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 139350073) has the molecular formula C28H28F5N5O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is 6-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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: 139350073
• Molecular Formula: C28H28F5N5O2
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.22
• IUPAC Name: 6-[[(3S,4R)-3,4-difluoropiperidin-1-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](F)[C@@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H28F5N5O2/c1-36-16-34-35-25(36)10-27(14-40-15-27)18-3-2-4-19(9-18)38-12-21-20(26(38)39)7-17(8-22(21)28(31,32)33)11-37-6-5-23(29)24(30)13-37/h2-4,7-9,16,23-24H,5-6,10-15H2,1H3/t23-,24+/m1/s1
• InChIKey: BILWQGUNLXJWMQ-RPWUZVMVSA-N
• XLogP: 4.39
• 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	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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 139350073) is 6-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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](F)[C@@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[[(3S,4R)-3,4-difluoropiperidin-1-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 BILWQGUNLXJWMQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H28F5N5O2/c1-36-16-34-35-25(36)10-27(14-40-15-27)18-3-2-4-19(9-18)38-12-21-20(26(38)39)7-17(8-22(21)28(31,32)33)11-37-6-5-23(29)24(30)13-37/h2-4,7-9,16,23-24H,5-6,10-15H2,1H3/t23-,24+/m1/s1.

What are the key properties of 6-[[(3S,4R)-3,4-difluoropiperidin-1-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-[[(3S,4R)-3,4-difluoropiperidin-1-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 561.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,4R)-3,4-difluoropiperidin-1-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 139350073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).