[(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

C20H13F5N4O2S — CID 90285215

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

[(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 (PubChem CID 90285215) has the molecular formula C20H13F5N4O2S and a molecular weight of 468.41 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.

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
• PubChem CID: 90285215
• Molecular Formula: C20H13F5N4O2S
• Molecular Weight: 468.41 g/mol
• Exact Mass: 468.07
• 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
• SMILES: O=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(F)c(F)c(F)cc3s2)C1
• InChI: InChI=1S/C20H13F5N4O2S/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/h1-2,4-5,7-8,13H,3,6,9H2/t13-/m0/s1
• InChIKey: MFFKHWQCQXFJKV-ZDUSSCGKSA-N
• XLogP: 4.29
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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?

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 (CID 90285215) 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.

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?

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 is 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?

The InChIKey is MFFKHWQCQXFJKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H13F5N4O2S/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/h1-2,4-5,7-8,13H,3,6,9H2/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?

[(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 has a molecular weight of 468.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90285215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).