methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate

C18H20F3NO2 — CID 141284168

IUPACmethyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2cc(C(C)C)cc(C(F)(F)F)c2)c[nH]1
InChIInChI=1S/C18H20F3NO2/c1-11(2)12-6-13(8-15(7-12)18(19,20)21)14-9-16(22-10-14)4-5-17(23)24-3/h6-11,22H,4-5H2,1-3H3
InChIKeyZKHQYPCERXPCCL-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.93
Rot. Bonds5

About methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate

methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate (PubChem CID 141284168) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate
PubChem CID141284168
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Namemethyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2cc(C(C)C)cc(C(F)(F)F)c2)c[nH]1
InChIInChI=1S/C18H20F3NO2/c1-11(2)12-6-13(8-15(7-12)18(19,20)21)14-9-16(22-10-14)4-5-17(23)24-3/h6-11,22H,4-5H2,1-3H3
InChIKeyZKHQYPCERXPCCL-UHFFFAOYSA-N
XLogP4.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate (CID 141284168) is methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate is COC(=O)CCc1cc(-c2cc(C(C)C)cc(C(F)(F)F)c2)c[nH]1.
What is the InChIKey of methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate?
The InChIKey is ZKHQYPCERXPCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-11(2)12-6-13(8-15(7-12)18(19,20)21)14-9-16(22-10-14)4-5-17(23)24-3/h6-11,22H,4-5H2,1-3H3.
What are the key properties of methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate?
methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate has a molecular weight of 339.36 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-propan-2-yl-5-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 141284168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).