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

C21H15F5N4O2S — CID 90298387

IUPAC[(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESO=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C21H15F5N4O2S/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/h1-5,7-8,10,15H,6,9,11H2/t15-/m0/s1
InChIKeyBCEJICQBQWEYQQ-HNNXBMFYSA-N
MW482.43 g/mol
LogP4.89
Rot. Bonds3

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

[(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (PubChem CID 90298387) has the molecular formula C21H15F5N4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
PubChem CID90298387
Molecular FormulaC21H15F5N4O2S
Molecular Weight482.43 g/mol
Exact Mass482.08
IUPAC Name[(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESO=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C21H15F5N4O2S/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/h1-5,7-8,10,15H,6,9,11H2/t15-/m0/s1
InChIKeyBCEJICQBQWEYQQ-HNNXBMFYSA-N
XLogP4.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (CID 90298387) is [(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)cccc3s2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The InChIKey is BCEJICQBQWEYQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H15F5N4O2S/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/h1-5,7-8,10,15H,6,9,11H2/t15-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
[(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone has a molecular weight of 482.43 g/mol, XLogP of 4.89, 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-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone is sourced from PubChem (CID 90298387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).