3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide

C28H29F3N8O — CID 58367043

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C28H29F3N8O/c1-17-7-8-20(11-26(17)39-16-25(35-36-39)24-15-32-37(4)18(24)2)27(40)34-23-13-21(28(29,30)31)12-22(14-23)33-19(3)38-9-5-6-10-38/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,34,40)/b33-19+
InChIKeyYXUFLFFLESYKJU-HNSNBQBZSA-N
MW550.59 g/mol
LogP5.70
Rot. Bonds5

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58367043) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58367043
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
SMILESC/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C28H29F3N8O/c1-17-7-8-20(11-26(17)39-16-25(35-36-39)24-15-32-37(4)18(24)2)27(40)34-23-13-21(28(29,30)31)12-22(14-23)33-19(3)38-9-5-6-10-38/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,34,40)/b33-19+
InChIKeyYXUFLFFLESYKJU-HNSNBQBZSA-N
XLogP5.70
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide 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]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (CID 58367043) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide is C/C(=N\c1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YXUFLFFLESYKJU-HNSNBQBZSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-17-7-8-20(11-26(17)39-16-25(35-36-39)24-15-32-37(4)18(24)2)27(40)34-23-13-21(28(29,30)31)12-22(14-23)33-19(3)38-9-5-6-10-38/h7-8,11-16H,5-6,9-10H2,1-4H3,(H,34,40)/b33-19+.
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-pyrrolidin-1-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).