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

C57H63F7N14O2 — CID 157384713

IUPAC1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C30H34F3N7O.C27H29F4N7O/c1-6-38-9-11-39(12-10-38)28-16-23(15-25(20(28)3)30(31,32)33)29(41)14-22-8-7-19(2)27(13-22)40-18-26(35-36-40)24-17-34-37(5)21(24)4;1-16-6-7-18(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/h7-8,13,15-18H,6,9-12,14H2,1-5H3;6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyBLHIOEXNYLHPIL-UHFFFAOYSA-N
MW1109.21 g/mol
LogP10.02
Rot. Bonds16

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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 157384713) has the molecular formula C57H63F7N14O2 and a molecular weight of 1109.21 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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone
PubChem CID157384713
Molecular FormulaC57H63F7N14O2
Molecular Weight1109.21 g/mol
Exact Mass1108.51
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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone
SMILESCCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1.Cc1ccc(CC(=O)c2cc(NCCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C30H34F3N7O.C27H29F4N7O/c1-6-38-9-11-39(12-10-38)28-16-23(15-25(20(28)3)30(31,32)33)29(41)14-22-8-7-19(2)27(13-22)40-18-26(35-36-40)24-17-34-37(5)21(24)4;1-16-6-7-18(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/h7-8,13,15-18H,6,9-12,14H2,1-5H3;6-7,10,12-15,32H,8-9,11H2,1-5H3
InChIKeyBLHIOEXNYLHPIL-UHFFFAOYSA-N
XLogP10.02
TPSA152.95 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.21
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[2-(dimethylamino)ethylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone with MolForge

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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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone (CID 157384713) 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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone is CCN1CCN(c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2C)CC1.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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BLHIOEXNYLHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O.C27H29F4N7O/c1-6-38-9-11-39(12-10-38)28-16-23(15-25(20(28)3)30(31,32)33)29(41)14-22-8-7-19(2)27(13-22)40-18-26(35-36-40)24-17-34-37(5)21(24)4;1-16-6-7-18(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/h7-8,13,15-18H,6,9-12,14H2,1-5H3;6-7,10,12-15,32H,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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1109.21 g/mol, XLogP of 10.02, 16 rotatable bonds, 1 hydrogen bond donors, and 16 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;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157384713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).