6-[[(3S,5S)-3-(hydroxymethyl)-5-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

C30H34F3N5O3 — CID 155190796

About 6-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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 155190796) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is 6-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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: 155190796
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: 6-[[(3S,5S)-3-(hydroxymethyl)-5-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: C[C@H]1C[C@H](CO)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
• InChI: InChI=1S/C30H34F3N5O3/c1-19-6-21(15-39)13-37(11-19)12-20-7-24-25(26(8-20)30(31,32)33)14-38(28(24)40)23-5-3-4-22(9-23)29(16-41-17-29)10-27-35-34-18-36(27)2/h3-5,7-9,18-19,21,39H,6,10-17H2,1-2H3/t19-,21-/m0/s1
• InChIKey: JTZCNIIHMONJQZ-FPOVZHCZSA-N
• XLogP: 3.96
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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 155190796) is 6-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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 C[C@H]1C[C@H](CO)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1.

What is the InChIKey of 6-[[(3S,5S)-3-(hydroxymethyl)-5-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 JTZCNIIHMONJQZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-19-6-21(15-39)13-37(11-19)12-20-7-24-25(26(8-20)30(31,32)33)14-38(28(24)40)23-5-3-4-22(9-23)29(16-41-17-29)10-27-35-34-18-36(27)2/h3-5,7-9,18-19,21,39H,6,10-17H2,1-2H3/t19-,21-/m0/s1.

What are the key properties of 6-[[(3S,5S)-3-(hydroxymethyl)-5-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-[[(3S,5S)-3-(hydroxymethyl)-5-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 569.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,5S)-3-(hydroxymethyl)-5-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 155190796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).