[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid

C22H14F8N4O4S — CID 118496895

IUPAC[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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@@H](Oc2nc3c(F)c(F)c(F)cc3s2)C1
InChIInChI=1S/C20H13F5N4O2S.C2HF3O2/c21-11-8-12-16(15(23)14(11)22)27-19(32-12)31-13-9-29(6-3-20(13,24)25)18(30)10-2-1-5-28-7-4-26-17(10)28;3-2(4,5)1(6)7/h1-2,4-5,7-8,13H,3,6,9H2;(H,6,7)/t13-;/m0./s1
InChIKeyWYLUHWPXFGSCGK-ZOWNYOTGSA-N
MW582.43 g/mol
LogP4.92
Rot. Bonds3

About [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid

[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118496895) has the molecular formula C22H14F8N4O4S and a molecular weight of 582.43 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118496895
Molecular FormulaC22H14F8N4O4S
Molecular Weight582.43 g/mol
Exact Mass582.06
IUPAC Name[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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@@H](Oc2nc3c(F)c(F)c(F)cc3s2)C1
InChIInChI=1S/C20H13F5N4O2S.C2HF3O2/c21-11-8-12-16(15(23)14(11)22)27-19(32-12)31-13-9-29(6-3-20(13,24)25)18(30)10-2-1-5-28-7-4-26-17(10)28;3-2(4,5)1(6)7/h1-2,4-5,7-8,13H,3,6,9H2;(H,6,7)/t13-;/m0./s1
InChIKeyWYLUHWPXFGSCGK-ZOWNYOTGSA-N
XLogP4.92
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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 [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid (CID 118496895) is [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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 [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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 [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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@@H](Oc2nc3c(F)c(F)c(F)cc3s2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WYLUHWPXFGSCGK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H13F5N4O2S.C2HF3O2/c21-11-8-12-16(15(23)14(11)22)27-19(32-12)31-13-9-29(6-3-20(13,24)25)18(30)10-2-1-5-28-7-4-26-17(10)28;3-2(4,5)1(6)7/h1-2,4-5,7-8,13H,3,6,9H2;(H,6,7)/t13-;/m0./s1.
What are the key properties of [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid?
[(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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 582.43 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-[(4,5,6-trifluoro-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 118496895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).