1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C28H27F4N7O — CID 58366574

IUPAC1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H27F4N7O/c1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21/h4-5,10,12-17H,3,6-9,11H2,1-2H3
InChIKeyVOVISFARJMBYKD-UHFFFAOYSA-N
MW553.56 g/mol
LogP4.76
Rot. Bonds7

About 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 58366574) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID58366574
Molecular FormulaC28H27F4N7O
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H27F4N7O/c1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21/h4-5,10,12-17H,3,6-9,11H2,1-2H3
InChIKeyVOVISFARJMBYKD-UHFFFAOYSA-N
XLogP4.76
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
Ddr-trk-1
CID 121231414
3-[4-(2-aminopyrimidin-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455364
Nilotinib Hydrochloride Monohydrate
CID 16757572
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
4-methyl-3-[4-[2-(methylamino)pyrimidin-5-yl]triazol-1-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453635
3-[4-[2-(cyclopropylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453636
3-[4-[2-(ethylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455365

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 58366574) is 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cncnc5)nn4)c3)cc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is VOVISFARJMBYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-3-37-6-8-38(9-7-37)25-13-20(12-22(27(25)29)28(30,31)32)26(40)11-19-5-4-18(2)24(10-19)39-16-23(35-36-39)21-14-33-17-34-15-21/h4-5,10,12-17H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 553.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 58366574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).