3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C28H28F3N7O2S — CID 58366449

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N7O2S/c1-17-6-7-20(12-24(17)38-16-23(35-36-38)25-14-32-27(41-25)33-18(2)39)26(40)34-22-11-19(10-21(13-22)28(29,30)31)15-37-8-4-3-5-9-37/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,34,40)(H,32,33,39)
InChIKeyIVHPJAMUXZHFNY-UHFFFAOYSA-N
MW583.64 g/mol
LogP5.91
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366449) has the molecular formula C28H28F3N7O2S and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366449
Molecular FormulaC28H28F3N7O2S
Molecular Weight583.64 g/mol
Exact Mass583.20
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N7O2S/c1-17-6-7-20(12-24(17)38-16-23(35-36-38)25-14-32-27(41-25)33-18(2)39)26(40)34-22-11-19(10-21(13-22)28(29,30)31)15-37-8-4-3-5-9-37/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,34,40)(H,32,33,39)
InChIKeyIVHPJAMUXZHFNY-UHFFFAOYSA-N
XLogP5.91
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366449) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IVHPJAMUXZHFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2S/c1-17-6-7-20(12-24(17)38-16-23(35-36-38)25-14-32-27(41-25)33-18(2)39)26(40)34-22-11-19(10-21(13-22)28(29,30)31)15-37-8-4-3-5-9-37/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,34,40)(H,32,33,39).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 583.64 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).