N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C23H25F3N2O3S — CID 169036401

IUPACN-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCCC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C23H25F3N2O3S/c1-3-20(29)28-13-23(7-8-23)22(27-32(2,30)31)19(28)11-14-5-4-6-18(21(14)26)15-9-16(24)12-17(25)10-15/h4-6,9-10,12,19,22,27H,3,7-8,11,13H2,1-2H3
InChIKeyLXESZGRJSXYTDQ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.63
Rot. Bonds6

About N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169036401) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
PubChem CID169036401
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCCC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C23H25F3N2O3S/c1-3-20(29)28-13-23(7-8-23)22(27-32(2,30)31)19(28)11-14-5-4-6-18(21(14)26)15-9-16(24)12-17(25)10-15/h4-6,9-10,12,19,22,27H,3,7-8,11,13H2,1-2H3
InChIKeyLXESZGRJSXYTDQ-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 169173491
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693
N-[5-(3-fluorocyclobutanecarbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036428
(6S,7S)-7-(difluoromethylsulfonylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(2R)-1,1-difluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036752
(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-N-(2-hydroxyethyl)-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036643
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2S)-3-fluoro-2-hydroxypropanoyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036370
(6S,7S)-N-(2-fluoroethyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036823
N-[(6S,7S)-5-(3,3-difluoroazetidine-1-carbonyl)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036785

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The IUPAC name of N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169036401) is N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The canonical SMILES for N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CCC(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The InChIKey is LXESZGRJSXYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-3-20(29)28-13-23(7-8-23)22(27-32(2,30)31)19(28)11-14-5-4-6-18(21(14)26)15-9-16(24)12-17(25)10-15/h4-6,9-10,12,19,22,27H,3,7-8,11,13H2,1-2H3.
What are the key properties of N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169036401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).