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

C42H55F6N5O6S — CID 169216827

IUPACN-[[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
SMILESCC(C)(C)SCCN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)F)c3)C2)C1.CC1(NC(=O)CN2CC3(CC(CNC(=O)c4cc(F)cc(OC(F)F)c4)C3)C2)COC1
InChIInChI=1S/C21H26F3N3O4.C21H29F3N2O2S/c1-20(11-30-12-20)26-17(28)8-27-9-21(10-27)5-13(6-21)7-25-18(29)14-2-15(22)4-16(3-14)31-19(23)24;1-20(2,3)29-5-4-26-12-21(13-26)9-14(10-21)11-25-18(27)15-6-16(22)8-17(7-15)28-19(23)24/h2-4,13,19H,5-12H2,1H3,(H,25,29)(H,26,28);6-8,14,19H,4-5,9-13H2,1-3H3,(H,25,27)
InChIKeyOZXKXHOFPIEFFJ-UHFFFAOYSA-N
MW871.99 g/mol
LogP6.17
Rot. Bonds16

About 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

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 (PubChem CID 169216827) has the molecular formula C42H55F6N5O6S and a molecular weight of 871.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID169216827
Molecular FormulaC42H55F6N5O6S
Molecular Weight871.99 g/mol
Exact Mass871.38
IUPAC NameN-[[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
SMILESCC(C)(C)SCCN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)F)c3)C2)C1.CC1(NC(=O)CN2CC3(CC(CNC(=O)c4cc(F)cc(OC(F)F)c4)C3)C2)COC1
InChIInChI=1S/C21H26F3N3O4.C21H29F3N2O2S/c1-20(11-30-12-20)26-17(28)8-27-9-21(10-27)5-13(6-21)7-25-18(29)14-2-15(22)4-16(3-14)31-19(23)24;1-20(2,3)29-5-4-26-12-21(13-26)9-14(10-21)11-25-18(27)15-6-16(22)8-17(7-15)28-19(23)24/h2-4,13,19H,5-12H2,1H3,(H,25,29)(H,26,28);6-8,14,19H,4-5,9-13H2,1-3H3,(H,25,27)
InChIKeyOZXKXHOFPIEFFJ-UHFFFAOYSA-N
XLogP6.17
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butylazanide;3-(difluoromethoxy)-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-5-methylbenzamide;tungsten
CID 169216632
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
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
CID 169216257
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 169216534
3-chloro-5-fluoro-N-[[2-[(2-methyl-2H-pyrrol-4-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216732
3-chloro-2,5-difluoro-N-[[2-(hydroxymethyl)-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
CID 169216736
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
2-[6-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-2-azaspiro[3.3]heptan-2-yl]-N-(3-methyloxetan-3-yl)acetamide;ethane
CID 169216637
3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 126736709
3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide
CID 70940378
2-[2-[2-(tert-butylamino)-2-oxoethyl]-2-azaspiro[3.3]heptan-6-yl]-N-[3-(difluoromethyl)-5-fluorophenyl]acetamide
CID 169216848
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)SCCN1CC2(CC(CNC(=O)c3cc(F)cc(OC(F)F)c3)C2)C1.CC1(NC(=O)CN2CC3(CC(CNC(=O)c4cc(F)cc(OC(F)F)c4)C3)C2)COC1.
What is the InChIKey of 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?
The InChIKey is OZXKXHOFPIEFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4.C21H29F3N2O2S/c1-20(11-30-12-20)26-17(28)8-27-9-21(10-27)5-13(6-21)7-25-18(29)14-2-15(22)4-16(3-14)31-19(23)24;1-20(2,3)29-5-4-26-12-21(13-26)9-14(10-21)11-25-18(27)15-6-16(22)8-17(7-15)28-19(23)24/h2-4,13,19H,5-12H2,1H3,(H,25,29)(H,26,28);6-8,14,19H,4-5,9-13H2,1-3H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 871.99 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169216827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).