6-[(3,3-difluoro-4-methylpiperidin-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 139350063

About 6-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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 139350063) has the molecular formula C29H30F5N5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is 6-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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: 139350063
• Molecular Formula: C29H30F5N5O2
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.23
• IUPAC Name: 6-[(3,3-difluoro-4-methylpiperidin-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: CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC1(F)F
• InChI: InChI=1S/C29H30F5N5O2/c1-18-6-7-38(14-28(18,30)31)12-19-8-22-23(24(9-19)29(32,33)34)13-39(26(22)40)21-5-3-4-20(10-21)27(15-41-16-27)11-25-36-35-17-37(25)2/h3-5,8-10,17-18H,6-7,11-16H2,1-2H3
• InChIKey: YNMZXICHECOWMP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• 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-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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 139350063) is 6-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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 CC1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC1(F)F.

What is the InChIKey of 6-[(3,3-difluoro-4-methylpiperidin-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 YNMZXICHECOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N5O2/c1-18-6-7-38(14-28(18,30)31)12-19-8-22-23(24(9-19)29(32,33)34)13-39(26(22)40)21-5-3-4-20(10-21)27(15-41-16-27)11-25-36-35-17-37(25)2/h3-5,8-10,17-18H,6-7,11-16H2,1-2H3.

What are the key properties of 6-[(3,3-difluoro-4-methylpiperidin-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-[(3,3-difluoro-4-methylpiperidin-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, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,3-difluoro-4-methylpiperidin-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 139350063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).