2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate

C27H36F3N3O3S — CID 169113552

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C27H36F3N3O3S/c1-16-7-9-20(33(14-16)23(34)24(35)36-15-27(28,29)30)17-8-10-21-19(11-17)31-22(37-21)18-12-25(2,3)32(6)26(4,5)13-18/h8,10-11,16,18,20H,7,9,12-15H2,1-6H3/t16-,20+/m0/s1
InChIKeyAZKOOOAIBXLEQX-OXJNMPFZSA-N
MW539.66 g/mol
LogP6.07
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate (PubChem CID 169113552) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate
PubChem CID169113552
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C27H36F3N3O3S/c1-16-7-9-20(33(14-16)23(34)24(35)36-15-27(28,29)30)17-8-10-21-19(11-17)31-22(37-21)18-12-25(2,3)32(6)26(4,5)13-18/h8,10-11,16,18,20H,7,9,12-15H2,1-6H3/t16-,20+/m0/s1
InChIKeyAZKOOOAIBXLEQX-OXJNMPFZSA-N
XLogP6.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate (CID 169113552) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is AZKOOOAIBXLEQX-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H36F3N3O3S/c1-16-7-9-20(33(14-16)23(34)24(35)36-15-27(28,29)30)17-8-10-21-19(11-17)31-22(37-21)18-12-25(2,3)32(6)26(4,5)13-18/h8,10-11,16,18,20H,7,9,12-15H2,1-6H3/t16-,20+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 539.66 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).