5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C25H27FN2O6S — CID 58065503

IUPAC5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCC(CF)O3)[nH]2)c1
InChIInChI=1S/C25H27FN2O6S/c1-16(15-31-2)32-19-10-17(23-8-9-24(28-23)25-27-14-21(13-26)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,28H,13-15H2,1-3H3/t16-,21?/m0/s1
InChIKeyDDWYNDWBTZMXND-BJQOMGFOSA-N
MW502.56 g/mol
LogP4.41
Rot. Bonds10

About 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 58065503) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID58065503
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCC(CF)O3)[nH]2)c1
InChIInChI=1S/C25H27FN2O6S/c1-16(15-31-2)32-19-10-17(23-8-9-24(28-23)25-27-14-21(13-26)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,28H,13-15H2,1-3H3/t16-,21?/m0/s1
InChIKeyDDWYNDWBTZMXND-BJQOMGFOSA-N
XLogP4.41
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 58065503) is 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NCC(CF)O3)[nH]2)c1.
What is the InChIKey of 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is DDWYNDWBTZMXND-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c1-16(15-31-2)32-19-10-17(23-8-9-24(28-23)25-27-14-21(13-26)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,28H,13-15H2,1-3H3/t16-,21?/m0/s1.
What are the key properties of 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 502.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).