4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide

C23H19F6N5O3 — CID 155807903

About 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide

4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide (PubChem CID 155807903) has the molecular formula C23H19F6N5O3 and a molecular weight of 527.43 g/mol. Its IUPAC name is 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide
• PubChem CID: 155807903
• Molecular Formula: C23H19F6N5O3
• Molecular Weight: 527.43 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide
• SMILES: O=C(N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccc(O)cc1
• InChI: InChI=1S/C23H19F6N5O3/c24-16-10-18(26)17(25)8-13(16)7-14(30-21(37)12-1-3-15(35)4-2-12)9-20(36)33-5-6-34-19(11-33)31-32-22(34)23(27,28)29/h1-4,8,10,14,35H,5-7,9,11H2,(H,30,37)/t14-/m1/s1
• InChIKey: DOVYWWDDZNJNAH-CQSZACIVSA-N
• XLogP: 3.19
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
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 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide?

The IUPAC name of 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide (CID 155807903) is 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide.

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

The canonical SMILES for 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide is O=C(N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccc(O)cc1.

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

The InChIKey is DOVYWWDDZNJNAH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F6N5O3/c24-16-10-18(26)17(25)8-13(16)7-14(30-21(37)12-1-3-15(35)4-2-12)9-20(36)33-5-6-34-19(11-33)31-32-22(34)23(27,28)29/h1-4,8,10,14,35H,5-7,9,11H2,(H,30,37)/t14-/m1/s1.

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

4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide has a molecular weight of 527.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]benzamide is sourced from PubChem (CID 155807903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).