3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H31F3N8O2 — CID 58366461

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C28H31F3N8O2/c1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38/h6-7,12-16H,8-11H2,1-5H3,(H,33,40)
InChIKeyLVVYPFCCJGWBHK-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.32
Rot. Bonds6

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366461) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366461
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1
InChIInChI=1S/C28H31F3N8O2/c1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38/h6-7,12-16H,8-11H2,1-5H3,(H,33,40)
InChIKeyLVVYPFCCJGWBHK-UHFFFAOYSA-N
XLogP4.32
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366461) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is LVVYPFCCJGWBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38/h6-7,12-16H,8-11H2,1-5H3,(H,33,40).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 568.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).