[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

C27H34F3NO4SSi — CID 174057609

IUPAC[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESCOc1ccc(CN2CCC3(CC2C#C[Si](C)(C)C)OCCc2c3sc(C(F)(F)F)c2CO)c(OC)c1
InChIInChI=1S/C27H34F3NO4SSi/c1-33-20-7-6-18(23(14-20)34-2)16-31-11-10-26(15-19(31)9-13-37(3,4)5)24-21(8-12-35-26)22(17-32)25(36-24)27(28,29)30/h6-7,14,19,32H,8,10-12,15-17H2,1-5H3
InChIKeyDDQHCYATLVXKRB-UHFFFAOYSA-N
MW553.72 g/mol
LogP5.59
Rot. Bonds5

About [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 174057609) has the molecular formula C27H34F3NO4SSi and a molecular weight of 553.72 g/mol. Its IUPAC name is [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

Compound Name[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
PubChem CID174057609
Molecular FormulaC27H34F3NO4SSi
Molecular Weight553.72 g/mol
Exact Mass553.19
IUPAC Name[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESCOc1ccc(CN2CCC3(CC2C#C[Si](C)(C)C)OCCc2c3sc(C(F)(F)F)c2CO)c(OC)c1
InChIInChI=1S/C27H34F3NO4SSi/c1-33-20-7-6-18(23(14-20)34-2)16-31-11-10-26(15-19(31)9-13-37(3,4)5)24-21(8-12-35-26)22(17-32)25(36-24)27(28,29)30/h6-7,14,19,32H,8,10-12,15-17H2,1-5H3
InChIKeyDDQHCYATLVXKRB-UHFFFAOYSA-N
XLogP5.59
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-carbaldehyde
CID 169137732
(2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide
CID 169140565
1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol
CID 169140219
1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol
CID 169139686
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
1-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64941015
(5R)-4-[(2,4-dimethoxyphenyl)methyl]-6-ethoxy-5-methyl-3,5-dihydro-2H-pyrazine
CID 89488470
N-[[(2R)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 92988860
4-[(8R)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-2,5-dimethyl-1,3-thiazole
CID 71548645
2-[(8R)-7-[(2,4-dimethoxyphenyl)methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-6-fluoro-1,3-benzothiazole
CID 162686449
N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 163311616

Frequently Asked Questions

What is the IUPAC name of [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The IUPAC name of [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 174057609) is [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.
What is the SMILES notation for [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The canonical SMILES for [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is COc1ccc(CN2CCC3(CC2C#C[Si](C)(C)C)OCCc2c3sc(C(F)(F)F)c2CO)c(OC)c1.
What is the InChIKey of [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The InChIKey is DDQHCYATLVXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO4SSi/c1-33-20-7-6-18(23(14-20)34-2)16-31-11-10-26(15-19(31)9-13-37(3,4)5)24-21(8-12-35-26)22(17-32)25(36-24)27(28,29)30/h6-7,14,19,32H,8,10-12,15-17H2,1-5H3.
What are the key properties of [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
[1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 553.72 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-2'-(2-trimethylsilylethynyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 174057609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).