[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid

C23H16F8N4O4S — CID 144671421

IUPAC[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccn2ccnc12)N1CCC(F)(F)C(Oc2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C21H15F5N4O2S.C2HF3O2/c22-20(23)6-9-30(18(31)12-3-2-8-29-10-7-27-17(12)29)11-15(20)32-19-28-16-13(21(24,25)26)4-1-5-14(16)33-19;3-2(4,5)1(6)7/h1-5,7-8,10,15H,6,9,11H2;(H,6,7)
InChIKeyXWSAKGMIVBMANW-UHFFFAOYSA-N
MW596.46 g/mol
LogP5.52
Rot. Bonds3

About [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid

[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 144671421) has the molecular formula C23H16F8N4O4S and a molecular weight of 596.46 g/mol. Its IUPAC name is [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID144671421
Molecular FormulaC23H16F8N4O4S
Molecular Weight596.46 g/mol
Exact Mass596.08
IUPAC Name[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccn2ccnc12)N1CCC(F)(F)C(Oc2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C21H15F5N4O2S.C2HF3O2/c22-20(23)6-9-30(18(31)12-3-2-8-29-10-7-27-17(12)29)11-15(20)32-19-28-16-13(21(24,25)26)4-1-5-14(16)33-19;3-2(4,5)1(6)7/h1-5,7-8,10,15H,6,9,11H2;(H,6,7)
InChIKeyXWSAKGMIVBMANW-UHFFFAOYSA-N
XLogP5.52
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid 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 [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid (CID 144671421) is [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccn2ccnc12)N1CCC(F)(F)C(Oc2nc3c(C(F)(F)F)cccc3s2)C1.
What is the InChIKey of [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XWSAKGMIVBMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4O2S.C2HF3O2/c22-20(23)6-9-30(18(31)12-3-2-8-29-10-7-27-17(12)29)11-15(20)32-19-28-16-13(21(24,25)26)4-1-5-14(16)33-19;3-2(4,5)1(6)7/h1-5,7-8,10,15H,6,9,11H2;(H,6,7).
What are the key properties of [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
[4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 596.46 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 144671421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).