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

C26H26F3N7OS — CID 58366518

IUPAC4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7OS/c1-16-5-6-18(11-22(16)36-15-21(33-34-36)23-13-31-25(30-2)38-23)24(37)32-20-10-17(14-35-7-3-4-8-35)9-19(12-20)26(27,28)29/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,30,31)(H,32,37)
InChIKeyIMBHGFVZAHEBED-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.61
Rot. Bonds7

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

4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366518) has the molecular formula C26H26F3N7OS and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366518
Molecular FormulaC26H26F3N7OS
Molecular Weight541.60 g/mol
Exact Mass541.19
IUPAC Name4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C26H26F3N7OS/c1-16-5-6-18(11-22(16)36-15-21(33-34-36)23-13-31-25(30-2)38-23)24(37)32-20-10-17(14-35-7-3-4-8-35)9-19(12-20)26(27,28)29/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,30,31)(H,32,37)
InChIKeyIMBHGFVZAHEBED-UHFFFAOYSA-N
XLogP5.61
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366518) is 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IMBHGFVZAHEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7OS/c1-16-5-6-18(11-22(16)36-15-21(33-34-36)23-13-31-25(30-2)38-23)24(37)32-20-10-17(14-35-7-3-4-8-35)9-19(12-20)26(27,28)29/h5-6,9-13,15H,3-4,7-8,14H2,1-2H3,(H,30,31)(H,32,37).
What are the key properties of 4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 541.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).