tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane

C27H40F3N3O3Si — CID 90972913

IUPACtert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
SMILESCC1=CCN(C(=O)OC(C)(C)C)CC1.C[Si](C)(C)CCOCn1cnc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H21F3N2OSi.C11H19NO2/c1-23(2,3)8-7-22-12-21-10-15(20-11-21)13-5-4-6-14(9-13)16(17,18)19;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h4-6,9-11H,7-8,12H2,1-3H3;5H,6-8H2,1-4H3
InChIKeyPLJNAZDCFNZMHI-UHFFFAOYSA-N
MW539.72 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane

tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane (PubChem CID 90972913) has the molecular formula C27H40F3N3O3Si and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
PubChem CID90972913
Molecular FormulaC27H40F3N3O3Si
Molecular Weight539.72 g/mol
Exact Mass539.28
IUPAC Nametert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
SMILESCC1=CCN(C(=O)OC(C)(C)C)CC1.C[Si](C)(C)CCOCn1cnc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H21F3N2OSi.C11H19NO2/c1-23(2,3)8-7-22-12-21-10-15(20-11-21)13-5-4-6-14(9-13)16(17,18)19;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h4-6,9-11H,7-8,12H2,1-3H3;5H,6-8H2,1-4H3
InChIKeyPLJNAZDCFNZMHI-UHFFFAOYSA-N
XLogP7.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159815368
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141466932
trimethyl-[2-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane
CID 59073926
2-[[2-(3-bromophenyl)-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 22969432
tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167760470
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 158840440
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 57336606
tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane?
The IUPAC name of tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane (CID 90972913) is tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane?
The canonical SMILES for tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane is CC1=CCN(C(=O)OC(C)(C)C)CC1.C[Si](C)(C)CCOCn1cnc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane?
The InChIKey is PLJNAZDCFNZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2OSi.C11H19NO2/c1-23(2,3)8-7-22-12-21-10-15(20-11-21)13-5-4-6-14(9-13)16(17,18)19;1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h4-6,9-11H,7-8,12H2,1-3H3;5H,6-8H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane?
tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane has a molecular weight of 539.72 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate;trimethyl-[2-[[4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 90972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).