ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C21H18F3NO3S — CID 175986756

IUPACethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(S(C)=O)c1
InChIInChI=1S/C21H18F3NO3S/c1-3-28-20(26)17-12-25-19(13-7-9-15(10-8-13)21(22,23)24)18(17)14-5-4-6-16(11-14)29(2)27/h4-12,25H,3H2,1-2H3
InChIKeyHHBSTJVHDXGQJV-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.28
Rot. Bonds5

About ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 175986756) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID175986756
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Nameethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(S(C)=O)c1
InChIInChI=1S/C21H18F3NO3S/c1-3-28-20(26)17-12-25-19(13-7-9-15(10-8-13)21(22,23)24)18(17)14-5-4-6-16(11-14)29(2)27/h4-12,25H,3H2,1-2H3
InChIKeyHHBSTJVHDXGQJV-UHFFFAOYSA-N
XLogP5.28
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986809
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
CID 175986706
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-(4-acetamidophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695733
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 2-(3-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 170695547
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
6-methyl-N-[(4-methylsulfinylphenyl)methyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 144577039

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 175986756) is ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1cccc(S(C)=O)c1.
What is the InChIKey of ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HHBSTJVHDXGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-3-28-20(26)17-12-25-19(13-7-9-15(10-8-13)21(22,23)24)18(17)14-5-4-6-16(11-14)29(2)27/h4-12,25H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 175986756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).