3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C23H21F6N5O — CID 123748342

About 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 123748342) has the molecular formula C23H21F6N5O and a molecular weight of 497.44 g/mol. Its IUPAC name is 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 123748342
• Molecular Formula: C23H21F6N5O
• Molecular Weight: 497.44 g/mol
• Exact Mass: 497.17
• IUPAC Name: 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: O=C(CC(Cc1cc(F)c(F)cc1F)NCc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C23H21F6N5O/c24-17-11-19(26)18(25)9-15(17)8-16(30-12-14-4-2-1-3-5-14)10-21(35)33-6-7-34-20(13-33)31-32-22(34)23(27,28)29/h1-5,9,11,16,30H,6-8,10,12-13H2
• InChIKey: PZYMZELQJYLICB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 123748342) is 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is O=C(CC(Cc1cc(F)c(F)cc1F)NCc1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is PZYMZELQJYLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O/c24-17-11-19(26)18(25)9-15(17)8-16(30-12-14-4-2-1-3-5-14)10-21(35)33-6-7-34-20(13-33)31-32-22(34)23(27,28)29/h1-5,9,11,16,30H,6-8,10,12-13H2.

What are the key properties of 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 497.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 123748342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).