4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C27H23F3N8O2S — CID 58366425

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H23F3N8O2S/c1-4-24(39)34-26-31-11-23(41-26)21-13-38(36-35-21)22-7-17(6-5-15(22)2)25(40)33-19-8-18(27(28,29)30)9-20(10-19)37-12-16(3)32-14-37/h5-14H,4H2,1-3H3,(H,33,40)(H,31,34,39)
InChIKeyOKMWXEMILJCXLS-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.81
Rot. Bonds7

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366425) has the molecular formula C27H23F3N8O2S and a molecular weight of 580.60 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID58366425
Molecular FormulaC27H23F3N8O2S
Molecular Weight580.60 g/mol
Exact Mass580.16
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H23F3N8O2S/c1-4-24(39)34-26-31-11-23(41-26)21-13-38(36-35-21)22-7-17(6-5-15(22)2)25(40)33-19-8-18(27(28,29)30)9-20(10-19)37-12-16(3)32-14-37/h5-14H,4H2,1-3H3,(H,33,40)(H,31,34,39)
InChIKeyOKMWXEMILJCXLS-UHFFFAOYSA-N
XLogP5.81
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366425) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is OKMWXEMILJCXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2S/c1-4-24(39)34-26-31-11-23(41-26)21-13-38(36-35-21)22-7-17(6-5-15(22)2)25(40)33-19-8-18(27(28,29)30)9-20(10-19)37-12-16(3)32-14-37/h5-14H,4H2,1-3H3,(H,33,40)(H,31,34,39).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 580.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).