1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

C28H32F3N7O — CID 58366877

IUPAC1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N7O/c1-17-7-8-20(11-26(17)38-16-25(34-35-38)22-15-33-37(6)19(22)3)12-27(39)21-13-23(28(29,30)31)18(2)24(14-21)32-9-10-36(4)5/h7-8,11,13-16,32H,9-10,12H2,1-6H3
InChIKeyQFGSNOIRCPXIFT-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.01
Rot. Bonds9

About 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366877) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
PubChem CID58366877
Molecular FormulaC28H32F3N7O
Molecular Weight539.61 g/mol
Exact Mass539.26
IUPAC Name1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C28H32F3N7O/c1-17-7-8-20(11-26(17)38-16-25(34-35-38)22-15-33-37(6)19(22)3)12-27(39)21-13-23(28(29,30)31)18(2)24(14-21)32-9-10-36(4)5/h7-8,11,13-16,32H,9-10,12H2,1-6H3
InChIKeyQFGSNOIRCPXIFT-UHFFFAOYSA-N
XLogP5.01
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
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CID 118393146
N-(6-((2,5-dioxoimidazolidin-1-yl)methyl)-2-phenylpyridin-3-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393301
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(2-oxoimidazolidin-4-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118393347
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393478
N-(6-glycyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393697
3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
N-(5-(1-aminoethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411443
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
3-[4-(1H-indazol-5-yl)triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71459003
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
CID 155525505

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366877) is 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The InChIKey is QFGSNOIRCPXIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c1-17-7-8-20(11-26(17)38-16-25(34-35-38)22-15-33-37(6)19(22)3)12-27(39)21-13-23(28(29,30)31)18(2)24(14-21)32-9-10-36(4)5/h7-8,11,13-16,32H,9-10,12H2,1-6H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 539.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethylamino]-4-methyl-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).