2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone

C28H30F3N7O2 — CID 58366890

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(37-9-7-35(3)8-10-37)15-23(14-21)40-28(29,30)31/h5-6,11,13-17H,7-10,12H2,1-4H3
InChIKeyCESIJSHJMUSAJI-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.36
Rot. Bonds7

About 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58366890) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID58366890
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H30F3N7O2/c1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(37-9-7-35(3)8-10-37)15-23(14-21)40-28(29,30)31/h5-6,11,13-17H,7-10,12H2,1-4H3
InChIKeyCESIJSHJMUSAJI-UHFFFAOYSA-N
XLogP4.36
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25169563
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
CID 25171014
N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-yl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
CID 45255517
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366306
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366345
N-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366416
1-[3-[(Dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone
CID 58366428
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
CID 58366432
N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366451
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 58366463
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
CID 58366469
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide
CID 58366497

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58366890) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is CESIJSHJMUSAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-18-5-6-20(11-26(18)38-17-25(33-34-38)24-16-32-36(4)19(24)2)12-27(39)21-13-22(37-9-7-35(3)8-10-37)15-23(14-21)40-28(29,30)31/h5-6,11,13-17H,7-10,12H2,1-4H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 553.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58366890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).