2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

C18H21F6N4O3S+ — CID 167489691

IUPAC2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](C3=CN(C)[NH2+]N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H20F6N4O3S/c1-8-4-16(14-9(12(29)7-31-16)3-13(32-14)17(19,20)21)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,25-26,29H,4-5,7H2,1-2H3/p+1/t8-,11-,12+,16-/m0/s1
InChIKeyMAJFHRJFYRMOGY-YIPACVIGSA-O
MW487.45 g/mol
LogP1.74
Rot. Bonds1

About 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone

2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (PubChem CID 167489691) has the molecular formula C18H21F6N4O3S+ and a molecular weight of 487.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
PubChem CID167489691
Molecular FormulaC18H21F6N4O3S+
Molecular Weight487.45 g/mol
Exact Mass487.12
IUPAC Name2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
SMILESC[C@H]1C[C@@]2(C[C@@H](C3=CN(C)[NH2+]N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12
InChIInChI=1S/C18H20F6N4O3S/c1-8-4-16(14-9(12(29)7-31-16)3-13(32-14)17(19,20)21)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,25-26,29H,4-5,7H2,1-2H3/p+1/t8-,11-,12+,16-/m0/s1
InChIKeyMAJFHRJFYRMOGY-YIPACVIGSA-O
XLogP1.74
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone (CID 167489691) is 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is C[C@H]1C[C@@]2(C[C@@H](C3=CN(C)[NH2+]N3)N1C(=O)C(F)(F)F)OC[C@@H](O)c1cc(C(F)(F)F)sc12.
What is the InChIKey of 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
The InChIKey is MAJFHRJFYRMOGY-YIPACVIGSA-O. The full InChI is InChI=1S/C18H20F6N4O3S/c1-8-4-16(14-9(12(29)7-31-16)3-13(32-14)17(19,20)21)5-11(10-6-27(2)26-25-10)28(8)15(30)18(22,23)24/h3,6,8,11-12,25-26,29H,4-5,7H2,1-2H3/p+1/t8-,11-,12+,16-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone?
2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone has a molecular weight of 487.45 g/mol, XLogP of 1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2'S,4S,6'S,7S)-4-hydroxy-2'-methyl-6'-(3-methyl-1,2-dihydrotriazol-2-ium-5-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 167489691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).