tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride

C19H31Cl2F5N2O2Si — CID 175468409

IUPACtert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride
SMILESCOc1ncc(C2CNCCC2(F)F)cc1C(F)(O[Si](C)(C)C(C)(C)C)C(F)F.Cl.Cl
InChIInChI=1S/C19H29F5N2O2Si.2ClH/c1-17(2,3)29(5,6)28-19(24,16(20)21)13-9-12(10-26-15(13)27-4)14-11-25-8-7-18(14,22)23;;/h9-10,14,16,25H,7-8,11H2,1-6H3;2*1H
InChIKeyPCQTVUXVMTZGRK-UHFFFAOYSA-N
MW513.45 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride

tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride (PubChem CID 175468409) has the molecular formula C19H31Cl2F5N2O2Si and a molecular weight of 513.45 g/mol. Its IUPAC name is tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride
PubChem CID175468409
Molecular FormulaC19H31Cl2F5N2O2Si
Molecular Weight513.45 g/mol
Exact Mass512.15
IUPAC Nametert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride
SMILESCOc1ncc(C2CNCCC2(F)F)cc1C(F)(O[Si](C)(C)C(C)(C)C)C(F)F.Cl.Cl
InChIInChI=1S/C19H29F5N2O2Si.2ClH/c1-17(2,3)29(5,6)28-19(24,16(20)21)13-9-12(10-26-15(13)27-4)14-11-25-8-7-18(14,22)23;;/h9-10,14,16,25H,7-8,11H2,1-6H3;2*1H
InChIKeyPCQTVUXVMTZGRK-UHFFFAOYSA-N
XLogP6.06
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride?
The IUPAC name of tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride (CID 175468409) is tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride.
What is the SMILES notation for tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride?
The canonical SMILES for tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride is COc1ncc(C2CNCCC2(F)F)cc1C(F)(O[Si](C)(C)C(C)(C)C)C(F)F.Cl.Cl.
What is the InChIKey of tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride?
The InChIKey is PCQTVUXVMTZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F5N2O2Si.2ClH/c1-17(2,3)29(5,6)28-19(24,16(20)21)13-9-12(10-26-15(13)27-4)14-11-25-8-7-18(14,22)23;;/h9-10,14,16,25H,7-8,11H2,1-6H3;2*1H.
What are the key properties of tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride?
tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride has a molecular weight of 513.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-(4,4-difluoropiperidin-3-yl)-2-methoxy-3-pyridinyl]-1,2,2-trifluoroethoxy]-dimethylsilane;dihydrochloride is sourced from PubChem (CID 175468409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).