N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

C23H26F2N2O3S — CID 137460656

IUPACN-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3
InChIKeyBUNLBJPPLAHCDY-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.49
Rot. Bonds6

About N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide

N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460656) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460656
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3
InChIKeyBUNLBJPPLAHCDY-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide
CID 45269275
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-4-fluorobenzenesulfonamide
CID 45269976
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluorobenzenesulfonamide
CID 45270806
N-(((S)-1-((R)-3-amino-4-(2-fluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-fluorobenzenesulfonamide
CID 45273390
2-[3-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399674
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 45272682
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
CID 118722422
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)methanesulfonamide
CID 71784608

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460656) is N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(C(=O)C2CCC2)C1Cc1cc(F)cc(-c2cccc(F)c2)c1.
What is the InChIKey of N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BUNLBJPPLAHCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-31(29,30)26-21-8-9-27(23(28)16-4-2-5-16)22(21)12-15-10-18(14-20(25)11-15)17-6-3-7-19(24)13-17/h3,6-7,10-11,13-14,16,21-22,26H,2,4-5,8-9,12H2,1H3.
What are the key properties of N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).