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

C23H21F4N5O2 — CID 164869070

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

6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869070) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 164869070
• Molecular Formula: C23H21F4N5O2
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.16
• IUPAC Name: 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C23H21F4N5O2/c1-31-12-29-30-20(31)19(24)22(10-34-11-22)14-3-2-4-15(7-14)32-9-17-16(21(32)33)5-13(8-28)6-18(17)23(25,26)27/h2-7,12,19H,8-11,28H2,1H3/t19-/m1/s1
• InChIKey: KFKNNEFGHZXIJV-LJQANCHMSA-N
• XLogP: 3.43
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869070) is 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(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-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is KFKNNEFGHZXIJV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-31-12-29-30-20(31)19(24)22(10-34-11-22)14-3-2-4-15(7-14)32-9-17-16(21(32)33)5-13(8-28)6-18(17)23(25,26)27/h2-7,12,19H,8-11,28H2,1H3/t19-/m1/s1.

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

6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 475.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-2-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).