[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

C25H27F5N2O6S — CID 177365905

IUPAC[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
SMILESCC(=O)OC(C)(C)C(=O)N1C(Cc2cccc(-c3cc(C)cc(F)c3)c2F)C(NS(=O)C(F)(F)F)CC1(O)O
InChIInChI=1S/C25H27F5N2O6S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)27)11-20-19(31-39(37)25(28,29)30)12-24(35,36)32(20)22(34)23(3,4)38-14(2)33/h5-10,19-20,31,35-36H,11-12H2,1-4H3
InChIKeyXKGXYJOIBWCHTI-UHFFFAOYSA-N
MW578.56 g/mol
LogP3.21
Rot. Bonds7

About [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

[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 (PubChem CID 177365905) has the molecular formula C25H27F5N2O6S and a molecular weight of 578.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177365905
Molecular FormulaC25H27F5N2O6S
Molecular Weight578.56 g/mol
Exact Mass578.15
IUPAC Name[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
SMILESCC(=O)OC(C)(C)C(=O)N1C(Cc2cccc(-c3cc(C)cc(F)c3)c2F)C(NS(=O)C(F)(F)F)CC1(O)O
InChIInChI=1S/C25H27F5N2O6S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)27)11-20-19(31-39(37)25(28,29)30)12-24(35,36)32(20)22(34)23(3,4)38-14(2)33/h5-10,19-20,31,35-36H,11-12H2,1-4H3
InChIKeyXKGXYJOIBWCHTI-UHFFFAOYSA-N
XLogP3.21
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C)(C)C(=O)N1C(Cc2cccc(-c3cc(C)cc(F)c3)c2F)C(NS(=O)C(F)(F)F)CC1(O)O.
What is the InChIKey of [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?
The InChIKey is XKGXYJOIBWCHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O6S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)27)11-20-19(31-39(37)25(28,29)30)12-24(35,36)32(20)22(34)23(3,4)38-14(2)33/h5-10,19-20,31,35-36H,11-12H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 578.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177365905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).