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

C27H25F3N8O — CID 58366763

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCn3ccnc3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H25F3N8O/c1-17-4-5-20(12-25(17)38-15-24(34-35-38)23-14-32-36(3)18(23)2)26(39)33-22-11-19(6-8-37-9-7-31-16-37)10-21(13-22)27(28,29)30/h4-5,7,9-16H,6,8H2,1-3H3,(H,33,39)
InChIKeyDFYPAMNQLNLPTO-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.99
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366763) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366763
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CCn3ccnc3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H25F3N8O/c1-17-4-5-20(12-25(17)38-15-24(34-35-38)23-14-32-36(3)18(23)2)26(39)33-22-11-19(6-8-37-9-7-31-16-37)10-21(13-22)27(28,29)30/h4-5,7,9-16H,6,8H2,1-3H3,(H,33,39)
InChIKeyDFYPAMNQLNLPTO-UHFFFAOYSA-N
XLogP4.99
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366763) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCn3ccnc3)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-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is DFYPAMNQLNLPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-17-4-5-20(12-25(17)38-15-24(34-35-38)23-14-32-36(3)18(23)2)26(39)33-22-11-19(6-8-37-9-7-31-16-37)10-21(13-22)27(28,29)30/h4-5,7,9-16H,6,8H2,1-3H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 534.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 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-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).