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

C28H29ClF3N7O — CID 58366566

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

1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366566) has the molecular formula C28H29ClF3N7O and a molecular weight of 572.04 g/mol. Its IUPAC name is 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• PubChem CID: 58366566
• Molecular Formula: C28H29ClF3N7O
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.21
• IUPAC Name: 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H29ClF3N7O/c1-17-5-6-19(11-24(17)39-16-23(34-35-39)21-15-33-37(4)18(21)2)12-26(40)20-13-22(28(30,31)32)27(29)25(14-20)38-9-7-36(3)8-10-38/h5-6,11,13-16H,7-10,12H2,1-4H3
• InChIKey: IZCWUHROZREYLM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The IUPAC name of 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366566) is 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

What is the SMILES notation for 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The canonical SMILES for 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The InChIKey is IZCWUHROZREYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O/c1-17-5-6-19(11-24(17)39-16-23(34-35-39)21-15-33-37(4)18(21)2)12-26(40)20-13-22(28(30,31)32)27(29)25(14-20)38-9-7-36(3)8-10-38/h5-6,11,13-16H,7-10,12H2,1-4H3.

What are the key properties of 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 572.04 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).