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

C27H29F4N7O — CID 58366374

IUPAC1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-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(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F4N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyPOMUIPFZGJTYQB-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.84
Rot. Bonds9

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

1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366374) has the molecular formula C27H29F4N7O and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
PubChem CID58366374
Molecular FormulaC27H29F4N7O
Molecular Weight543.57 g/mol
Exact Mass543.24
IUPAC Name1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-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(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F4N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyPOMUIPFZGJTYQB-UHFFFAOYSA-N
XLogP4.84
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
N-[6-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
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
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
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
3-(4-fluorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134154175
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-fluoro-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-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366374) is 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-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-fluoro-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-fluoro-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(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
The InChIKey is POMUIPFZGJTYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O/c1-16-6-7-18(10-24(16)38-15-23(34-35-38)20-14-33-37(5)17(20)2)11-25(39)19-12-21(27(29,30)31)26(28)22(13-19)32-8-9-36(3)4/h6-7,10,12-15,32H,8-9,11H2,1-5H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?
1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 543.57 g/mol, XLogP of 4.84, 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-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).