methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

C21H18F3NO2 — CID 132578140

IUPACmethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F
InChIInChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3
InChIKeyXGGXTNZBACTOLJ-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.57
Rot. Bonds3

About methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate

methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 132578140) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID132578140
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namemethyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F
InChIInChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3
InChIKeyXGGXTNZBACTOLJ-UHFFFAOYSA-N
XLogP5.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate (CID 132578140) is methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)c1c(-c2ccccc2)cn(-c2cc(C)ccc2C)c1C(F)(F)F.
What is the InChIKey of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is XGGXTNZBACTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-13-9-10-14(2)17(11-13)25-12-16(15-7-5-4-6-8-15)18(20(26)27-3)19(25)21(22,23)24/h4-12H,1-3H3.
What are the key properties of methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,5-dimethylphenyl)-4-phenyl-2-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 132578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).