6-[[4-(difluoromethyl)piperidin-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

C29H30F5N5O2 — CID 139349827

About 6-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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 139349827) has the molecular formula C29H30F5N5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is 6-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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: 139349827
• Molecular Formula: C29H30F5N5O2
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.23
• IUPAC Name: 6-[[4-(difluoromethyl)piperidin-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(CN5CCC(C(F)F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C29H30F5N5O2/c1-37-17-35-36-25(37)12-28(15-41-16-28)20-3-2-4-21(11-20)39-14-23-22(27(39)40)9-18(10-24(23)29(32,33)34)13-38-7-5-19(6-8-38)26(30)31/h2-4,9-11,17,19,26H,5-8,12-16H2,1H3
• InChIKey: YGQIPFFWQOQDGY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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 139349827) is 6-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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(CN5CCC(C(F)F)CC5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[[4-(difluoromethyl)piperidin-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 YGQIPFFWQOQDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N5O2/c1-37-17-35-36-25(37)12-28(15-41-16-28)20-3-2-4-21(11-20)39-14-23-22(27(39)40)9-18(10-24(23)29(32,33)34)13-38-7-5-19(6-8-38)26(30)31/h2-4,9-11,17,19,26H,5-8,12-16H2,1H3.

What are the key properties of 6-[[4-(difluoromethyl)piperidin-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-[[4-(difluoromethyl)piperidin-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 575.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(difluoromethyl)piperidin-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 139349827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).