3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C25H26F3N7O2 — CID 25170770

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H26F3N7O2/c1-15-5-6-17(9-23(15)35-14-22(31-32-35)21-13-29-34(4)16(21)2)24(37)30-19-10-18(25(26,27)28)11-20(12-19)33(3)7-8-36/h5-6,9-14,36H,7-8H2,1-4H3,(H,30,37)
InChIKeyANVOINQOKJNKBJ-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.98
Rot. Bonds7

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25170770) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID25170770
Molecular FormulaC25H26F3N7O2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N(C)CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C25H26F3N7O2/c1-15-5-6-17(9-23(15)35-14-22(31-32-35)21-13-29-34(4)16(21)2)24(37)30-19-10-18(25(26,27)28)11-20(12-19)33(3)7-8-36/h5-6,9-14,36H,7-8H2,1-4H3,(H,30,37)
InChIKeyANVOINQOKJNKBJ-UHFFFAOYSA-N
XLogP3.98
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-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-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25170770) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N(C)CCO)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ANVOINQOKJNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-15-5-6-17(9-23(15)35-14-22(31-32-35)21-13-29-34(4)16(21)2)24(37)30-19-10-18(25(26,27)28)11-20(12-19)33(3)7-8-36/h5-6,9-14,36H,7-8H2,1-4H3,(H,30,37).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 513.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25170770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).