4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H26ClF3N8O — CID 58366678

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H26ClF3N8O/c1-16-21(14-31-36(16)3)23-15-38(34-33-23)24-10-17(4-5-22(24)27)25(39)32-19-11-18(26(28,29)30)12-20(13-19)37-8-6-35(2)7-9-37/h4-5,10-15H,6-9H2,1-3H3,(H,32,39)
InChIKeyWDZQJOXHLURQDX-UHFFFAOYSA-N
MW559.00 g/mol
LogP4.65
Rot. Bonds5

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366678) has the molecular formula C26H26ClF3N8O and a molecular weight of 559.00 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366678
Molecular FormulaC26H26ClF3N8O
Molecular Weight559.00 g/mol
Exact Mass558.19
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C26H26ClF3N8O/c1-16-21(14-31-36(16)3)23-15-38(34-33-23)24-10-17(4-5-22(24)27)25(39)32-19-11-18(26(28,29)30)12-20(13-19)37-8-6-35(2)7-9-37/h4-5,10-15H,6-9H2,1-3H3,(H,32,39)
InChIKeyWDZQJOXHLURQDX-UHFFFAOYSA-N
XLogP4.65
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366678) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(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-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WDZQJOXHLURQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N8O/c1-16-21(14-31-36(16)3)23-15-38(34-33-23)24-10-17(4-5-22(24)27)25(39)32-19-11-18(26(28,29)30)12-20(13-19)37-8-6-35(2)7-9-37/h4-5,10-15H,6-9H2,1-3H3,(H,32,39).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 559.00 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).