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

C22H17F3N4OS — CID 55719248

IUPAC4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)18-3-1-2-16(10-18)11-19-12-27-21(31-19)28-20(30)17-6-4-15(5-7-17)13-29-9-8-26-14-29/h1-10,12,14H,11,13H2,(H,27,28,30)
InChIKeyIVZAPDZBWBZCIJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.25
Rot. Bonds6

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

4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55719248) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55719248
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)18-3-1-2-16(10-18)11-19-12-27-21(31-19)28-20(30)17-6-4-15(5-7-17)13-29-9-8-26-14-29/h1-10,12,14H,11,13H2,(H,27,28,30)
InChIKeyIVZAPDZBWBZCIJ-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 55719248) is 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is IVZAPDZBWBZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-22(24,25)18-3-1-2-16(10-18)11-19-12-27-21(31-19)28-20(30)17-6-4-15(5-7-17)13-29-9-8-26-14-29/h1-10,12,14H,11,13H2,(H,27,28,30).
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 442.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55719248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).