4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide

C27H27F3N8OS — CID 58366741

IUPAC4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H27F3N8OS/c1-15-4-5-16(6-23(15)38-14-22(34-35-38)24-11-32-26(31-2)40-24)25(39)33-18-7-17(27(28,29)30)8-19(9-18)37-13-20-10-21(37)12-36(20)3/h4-9,11,14,20-21H,10,12-13H2,1-3H3,(H,31,32)(H,33,39)
InChIKeyHXLFRXWRWLQKET-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.90
Rot. Bonds6

About 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366741) has the molecular formula C27H27F3N8OS and a molecular weight of 568.63 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366741
Molecular FormulaC27H27F3N8OS
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H27F3N8OS/c1-15-4-5-16(6-23(15)38-14-22(34-35-38)24-11-32-26(31-2)40-24)25(39)33-18-7-17(27(28,29)30)8-19(9-18)37-13-20-10-21(37)12-36(20)3/h4-9,11,14,20-21H,10,12-13H2,1-3H3,(H,31,32)(H,33,39)
InChIKeyHXLFRXWRWLQKET-UHFFFAOYSA-N
XLogP4.90
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-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 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366741) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HXLFRXWRWLQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8OS/c1-15-4-5-16(6-23(15)38-14-22(34-35-38)24-11-32-26(31-2)40-24)25(39)33-18-7-17(27(28,29)30)8-19(9-18)37-13-20-10-21(37)12-36(20)3/h4-9,11,14,20-21H,10,12-13H2,1-3H3,(H,31,32)(H,33,39).
What are the key properties of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).