2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C28H32F3N5O2 — CID 170039544

About 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 170039544) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 170039544
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1C[C@@H](CO)Cc1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C28H32F3N5O2/c1-27(7-4-8-27)32-14-19-11-22-23(24(12-19)28(29,30)31)15-36(26(22)38)21-6-3-5-18(10-21)9-20(16-37)13-25-34-33-17-35(25)2/h3,5-6,10-12,17,20,32,37H,4,7-9,13-16H2,1-2H3/t20-/m0/s1
• InChIKey: FUMCLWOKJWJREZ-FQEVSTJZSA-N
• XLogP: 4.42
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 170039544) is 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C[C@@H](CO)Cc1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is FUMCLWOKJWJREZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-27(7-4-8-27)32-14-19-11-22-23(24(12-19)28(29,30)31)15-36(26(22)38)21-6-3-5-18(10-21)9-20(16-37)13-25-34-33-17-35(25)2/h3,5-6,10-12,17,20,32,37H,4,7-9,13-16H2,1-2H3/t20-/m0/s1.

What are the key properties of 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 170039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).