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'}

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Related Compounds

3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293969
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146294023
4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]pyridin-3-yl]triazol-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 53465028
3-[4-[5-[3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 53465092
3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 53465166
4-methyl-3-[4-(5-pyrrolidin-1-ylpyridin-3-yl)triazol-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 53465169
4-methyl-3-[4-[5-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridin-3-yl]triazol-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 89700602
4-methyl-3-[4-[5-[methyl-(1-methylpyrrolidin-3-yl)amino]pyridin-3-yl]triazol-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 89700907
3-[4-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 89707259
4-methyl-3-[4-[5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-3-yl]triazol-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 89707260
3-[4-[5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridin-3-yl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 89708460
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(2H-1,2,3-triazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392431

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).