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

C28H29F3N8O2 — CID 25172263

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C28H29F3N8O2/c1-17-5-6-20(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)38-7-9-41-10-8-38/h5-6,11-16H,7-10H2,1-4H3,(H,34,40)/b33-19+
InChIKeyOPYYFFABBWJKLH-HNSNBQBZSA-N
MW566.59 g/mol
LogP4.94
Rot. Bonds5

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25172263) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25172263
Molecular FormulaC28H29F3N8O2
Molecular Weight566.59 g/mol
Exact Mass566.24
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C28H29F3N8O2/c1-17-5-6-20(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)38-7-9-41-10-8-38/h5-6,11-16H,7-10H2,1-4H3,(H,34,40)/b33-19+
InChIKeyOPYYFFABBWJKLH-HNSNBQBZSA-N
XLogP4.94
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide (CID 25172263) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-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-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-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)N1CCOCC1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OPYYFFABBWJKLH-HNSNBQBZSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-17-5-6-20(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)38-7-9-41-10-8-38/h5-6,11-16H,7-10H2,1-4H3,(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-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 566.59 g/mol, XLogP of 4.94, 5 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]-4-methyl-N-[3-(1-morpholin-4-ylethylideneamino)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25172263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).