tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten

C21H32F2N3O3W- — CID 169216632

IUPACtert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten
SMILESCC(C)(C)[NH-].Cc1cc(OC(F)F)cc(C(=O)NCC2CC3(C2)CN(CO)C3)c1.[W]
InChIInChI=1S/C17H22F2N2O3.C4H10N.W/c1-11-2-13(4-14(3-11)24-16(18)19)15(23)20-7-12-5-17(6-12)8-21(9-17)10-22;1-4(2,3)5;/h2-4,12,16,22H,5-10H2,1H3,(H,20,23);5H,1-3H3;/q;-1;
InChIKeyCEPPFXYKBWCLDC-UHFFFAOYSA-N
MW596.34 g/mol
LogP3.82
Rot. Bonds6

About tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten

tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten (PubChem CID 169216632) has the molecular formula C21H32F2N3O3W- and a molecular weight of 596.34 g/mol. Its IUPAC name is tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten.

Molecular Properties

Compound Nametert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten
PubChem CID169216632
Molecular FormulaC21H32F2N3O3W-
Molecular Weight596.34 g/mol
Exact Mass596.19
IUPAC Nametert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten
SMILESCC(C)(C)[NH-].Cc1cc(OC(F)F)cc(C(=O)NCC2CC3(C2)CN(CO)C3)c1.[W]
InChIInChI=1S/C17H22F2N2O3.C4H10N.W/c1-11-2-13(4-14(3-11)24-16(18)19)15(23)20-7-12-5-17(6-12)8-21(9-17)10-22;1-4(2,3)5;/h2-4,12,16,22H,5-10H2,1H3,(H,20,23);5H,1-3H3;/q;-1;
InChIKeyCEPPFXYKBWCLDC-UHFFFAOYSA-N
XLogP3.82
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2-tert-butylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-(difluoromethoxy)-5-fluorobenzamide;3-(difluoromethoxy)-5-fluoro-N-[[2-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216827
3-chloro-2,5-difluoro-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216736
ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 169216787
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-3,5-dimethylbenzamide
CID 130216559
4-(difluoromethoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,5-dimethylbenzamide
CID 95616061
3-chloro-5-fluoro-N-[[2-[(2-methyl-2H-pyrrol-4-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216732
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718
N-cyclopropyl-3-(difluoromethoxy)-5-hydroxybenzamide
CID 171382840
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
N-butyl-3-(difluoromethoxy)-5-hydroxybenzamide
CID 171382844
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-(difluoromethoxy)benzamide
CID 24667103
3-bromo-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 104852574

Frequently Asked Questions

What is the IUPAC name of tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten?
The IUPAC name of tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten (CID 169216632) is tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten.
What is the SMILES notation for tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten?
The canonical SMILES for tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten is CC(C)(C)[NH-].Cc1cc(OC(F)F)cc(C(=O)NCC2CC3(C2)CN(CO)C3)c1.[W].
What is the InChIKey of tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten?
The InChIKey is CEPPFXYKBWCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3.C4H10N.W/c1-11-2-13(4-14(3-11)24-16(18)19)15(23)20-7-12-5-17(6-12)8-21(9-17)10-22;1-4(2,3)5;/h2-4,12,16,22H,5-10H2,1H3,(H,20,23);5H,1-3H3;/q;-1;.
What are the key properties of tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten?
tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten has a molecular weight of 596.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten is sourced from PubChem (CID 169216632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).