4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C54H56Cl2F6N16O2 — CID 159037586

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 159037586) has the molecular formula C54H56Cl2F6N16O2 and a molecular weight of 1146.05 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159037586
• Molecular Formula: C54H56Cl2F6N16O2
• Molecular Weight: 1146.05 g/mol
• Exact Mass: 1144.41
• IUPAC Name: 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1.Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
• InChI: InChI=1S/2C27H28ClF3N8O/c1-17-22(15-32-37(17)3)24-16-39(35-34-24)25-11-18(5-6-23(25)28)26(40)33-20-12-19(27(29,30)31)13-21(14-20)38-8-4-7-36(2)9-10-38;1-4-37-7-9-38(10-8-37)21-13-19(27(29,30)31)12-20(14-21)33-26(40)18-5-6-23(28)25(11-18)39-16-24(34-35-39)22-15-32-36(3)17(22)2/h2*5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)
• InChIKey: JVQLQXIKEHRTGS-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 168.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.05
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 159037586) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnn(C)c5C)nn4)c3)cc(C(F)(F)F)c2)CC1.Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.

What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JVQLQXIKEHRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28ClF3N8O/c1-17-22(15-32-37(17)3)24-16-39(35-34-24)25-11-18(5-6-23(25)28)26(40)33-20-12-19(27(29,30)31)13-21(14-20)38-8-4-7-36(2)9-10-38;1-4-37-7-9-38(10-8-37)21-13-19(27(29,30)31)12-20(14-21)33-26(40)18-5-6-23(28)25(11-18)39-16-24(34-35-39)22-15-32-36(3)17(22)2/h2*5-6,11-16H,4,7-10H2,1-3H3,(H,33,40).

What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1146.05 g/mol, XLogP of 10.09, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159037586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).