3-[1-(4-methoxyphenyl)ethylamino]-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

C25H25F6N5O2 — CID 123892970

About 3-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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 123892970) has the molecular formula C25H25F6N5O2 and a molecular weight of 541.50 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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: 123892970
• Molecular Formula: C25H25F6N5O2
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.19
• IUPAC Name: 3-[1-(4-methoxyphenyl)ethylamino]-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: COc1ccc(C(C)NC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)Cc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C25H25F6N5O2/c1-14(15-3-5-18(38-2)6-4-15)32-17(9-16-10-20(27)21(28)12-19(16)26)11-23(37)35-7-8-36-22(13-35)33-34-24(36)25(29,30)31/h3-6,10,12,14,17,32H,7-9,11,13H2,1-2H3
• InChIKey: NVTQNVMZPMCDDM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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 123892970) is 3-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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 COc1ccc(C(C)NC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)Cc2cc(F)c(F)cc2F)cc1.

What is the InChIKey of 3-[1-(4-methoxyphenyl)ethylamino]-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 NVTQNVMZPMCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O2/c1-14(15-3-5-18(38-2)6-4-15)32-17(9-16-10-20(27)21(28)12-19(16)26)11-23(37)35-7-8-36-22(13-35)33-34-24(36)25(29,30)31/h3-6,10,12,14,17,32H,7-9,11,13H2,1-2H3.

What are the key properties of 3-[1-(4-methoxyphenyl)ethylamino]-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-[1-(4-methoxyphenyl)ethylamino]-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 541.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-methoxyphenyl)ethylamino]-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 123892970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).