ethane;3-[[hydroxy(phenyl)methyl]amino]-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

C25H27F6N5O2 — CID 153347345

IUPACethane;3-[[hydroxy(phenyl)methyl]amino]-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
SMILESCC.O=C(CC(Cc1cc(F)c(F)cc1F)NC(O)c1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21F6N5O2.C2H6/c24-16-11-18(26)17(25)9-14(16)8-15(30-21(36)13-4-2-1-3-5-13)10-20(35)33-6-7-34-19(12-33)31-32-22(34)23(27,28)29;1-2/h1-5,9,11,15,21,30,36H,6-8,10,12H2;1-2H3
InChIKeyPJQWMAKZYLWCNU-UHFFFAOYSA-N
MW543.51 g/mol
LogP4.36
Rot. Bonds7

About ethane;3-[[hydroxy(phenyl)methyl]amino]-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

ethane;3-[[hydroxy(phenyl)methyl]amino]-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 153347345) has the molecular formula C25H27F6N5O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is ethane;3-[[hydroxy(phenyl)methyl]amino]-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 Nameethane;3-[[hydroxy(phenyl)methyl]amino]-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 CID153347345
Molecular FormulaC25H27F6N5O2
Molecular Weight543.51 g/mol
Exact Mass543.21
IUPAC Nameethane;3-[[hydroxy(phenyl)methyl]amino]-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
SMILESCC.O=C(CC(Cc1cc(F)c(F)cc1F)NC(O)c1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21F6N5O2.C2H6/c24-16-11-18(26)17(25)9-14(16)8-15(30-21(36)13-4-2-1-3-5-13)10-20(35)33-6-7-34-19(12-33)31-32-22(34)23(27,28)29;1-2/h1-5,9,11,15,21,30,36H,6-8,10,12H2;1-2H3
InChIKeyPJQWMAKZYLWCNU-UHFFFAOYSA-N
XLogP4.36
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;3-[[hydroxy(phenyl)methyl]amino]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[hydroxy(phenyl)methyl]amino]-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 ethane;3-[[hydroxy(phenyl)methyl]amino]-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 153347345) is ethane;3-[[hydroxy(phenyl)methyl]amino]-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 ethane;3-[[hydroxy(phenyl)methyl]amino]-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 ethane;3-[[hydroxy(phenyl)methyl]amino]-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 CC.O=C(CC(Cc1cc(F)c(F)cc1F)NC(O)c1ccccc1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethane;3-[[hydroxy(phenyl)methyl]amino]-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 PJQWMAKZYLWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O2.C2H6/c24-16-11-18(26)17(25)9-14(16)8-15(30-21(36)13-4-2-1-3-5-13)10-20(35)33-6-7-34-19(12-33)31-32-22(34)23(27,28)29;1-2/h1-5,9,11,15,21,30,36H,6-8,10,12H2;1-2H3.
What are the key properties of ethane;3-[[hydroxy(phenyl)methyl]amino]-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?
ethane;3-[[hydroxy(phenyl)methyl]amino]-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 543.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[hydroxy(phenyl)methyl]amino]-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 153347345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).