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

C28H30F3N5O3 — CID 139360577

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

6-[[(1-hydroxycyclobutyl)methylamino]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 139360577) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 6-[[(1-hydroxycyclobutyl)methylamino]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-[[(1-hydroxycyclobutyl)methylamino]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: 139360577
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 6-[[(1-hydroxycyclobutyl)methylamino]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(CNCC5(O)CCC5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C28H30F3N5O3/c1-35-17-33-34-24(35)11-26(15-39-16-26)19-4-2-5-20(10-19)36-13-22-21(25(36)37)8-18(9-23(22)28(29,30)31)12-32-14-27(38)6-3-7-27/h2,4-5,8-10,17,32,38H,3,6-7,11-16H2,1H3
• InChIKey: LGZKVDNMOQEWRN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-hydroxycyclobutyl)methylamino]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-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360577) is 6-[[(1-hydroxycyclobutyl)methylamino]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-[[(1-hydroxycyclobutyl)methylamino]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-[[(1-hydroxycyclobutyl)methylamino]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(CNCC5(O)CCC5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-[[(1-hydroxycyclobutyl)methylamino]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 LGZKVDNMOQEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-35-17-33-34-24(35)11-26(15-39-16-26)19-4-2-5-20(10-19)36-13-22-21(25(36)37)8-18(9-23(22)28(29,30)31)12-32-14-27(38)6-3-7-27/h2,4-5,8-10,17,32,38H,3,6-7,11-16H2,1H3.

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

6-[[(1-hydroxycyclobutyl)methylamino]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 541.57 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-hydroxycyclobutyl)methylamino]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 139360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).