N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C24H27F3N2O3S — CID 169036813

IUPACN-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCC(C)(F)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H27F3N2O3S/c1-23(2,27)22(30)29-14-24(7-8-24)21(28-33(3,31)32)20(29)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10,14H2,1-3H3
InChIKeyKJHMIJGORDZNRH-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.83
Rot. Bonds6

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

N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 169036813) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
PubChem CID169036813
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameN-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
SMILESCC(C)(F)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H27F3N2O3S/c1-23(2,27)22(30)29-14-24(7-8-24)21(28-33(3,31)32)20(29)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10,14H2,1-3H3
InChIKeyKJHMIJGORDZNRH-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
N-[5-(2-fluoropropanoyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036794
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636
N-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
N-[(6S,7S)-5-(1-hydroxycyclobutanecarbonyl)-6-[(3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036718
N-[6-(2-methylpropanoyl)-7-[(3-phenylphenyl)methyl]-6-azaspiro[3.4]octan-8-yl]methanesulfonamide
CID 169036793
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
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-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
(6S,7S)-6-[(2,5-difluoro-3-phenylphenyl)methyl]-7-(methanesulfonamido)-N,N-dimethyl-5-azaspiro[2.4]heptane-5-carboxamide
CID 169036372
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297629

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The IUPAC name of N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 169036813) is N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The canonical SMILES for N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CC(C)(F)C(=O)N1CC2(CC2)C(NS(C)(=O)=O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
The InChIKey is KJHMIJGORDZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-23(2,27)22(30)29-14-24(7-8-24)21(28-33(3,31)32)20(29)10-15-5-4-6-16(9-15)17-11-18(25)13-19(26)12-17/h4-6,9,11-13,20-21,28H,7-8,10,14H2,1-3H3.
What are the key properties of N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 3.83, 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)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 169036813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).