ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C27H33F5N2O7S — CID 177365941

IUPACethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC.CC(=O)OC(C)(C)C(=O)N1CCC(NS(=O)C(F)(F)F)C1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F
InChIInChI=1S/C25H27F5N2O7S.C2H6/c1-13(33)39-23(2,3)22(34)32-8-7-19(31-40(38)25(28,29)30)20(32)11-14-5-4-6-18(21(14)27)15-9-16(24(35,36)37)12-17(26)10-15;1-2/h4-6,9-10,12,19-20,31,35-37H,7-8,11H2,1-3H3;1-2H3
InChIKeyCBNPKYBMWWPGFL-UHFFFAOYSA-N
MW624.63 g/mol
LogP3.37
Rot. Bonds8

About ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 177365941) has the molecular formula C27H33F5N2O7S and a molecular weight of 624.63 g/mol. Its IUPAC name is ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Nameethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID177365941
Molecular FormulaC27H33F5N2O7S
Molecular Weight624.63 g/mol
Exact Mass624.19
IUPAC Nameethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC.CC(=O)OC(C)(C)C(=O)N1CCC(NS(=O)C(F)(F)F)C1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F
InChIInChI=1S/C25H27F5N2O7S.C2H6/c1-13(33)39-23(2,3)22(34)32-8-7-19(31-40(38)25(28,29)30)20(32)11-14-5-4-6-18(21(14)27)15-9-16(24(35,36)37)12-17(26)10-15;1-2/h4-6,9-10,12,19-20,31,35-37H,7-8,11H2,1-3H3;1-2H3
InChIKeyCBNPKYBMWWPGFL-UHFFFAOYSA-N
XLogP3.37
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.63
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[1-[5-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-2,2-dihydroxy-4-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365905
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 174301843
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
CID 177365797
CID 177365797
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 177365941) is ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is CC.CC(=O)OC(C)(C)C(=O)N1CCC(NS(=O)C(F)(F)F)C1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F.
What is the InChIKey of ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is CBNPKYBMWWPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O7S.C2H6/c1-13(33)39-23(2,3)22(34)32-8-7-19(31-40(38)25(28,29)30)20(32)11-14-5-4-6-18(21(14)27)15-9-16(24(35,36)37)12-17(26)10-15;1-2/h4-6,9-10,12,19-20,31,35-37H,7-8,11H2,1-3H3;1-2H3.
What are the key properties of ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 624.63 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 177365941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).