methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate

C23H19F3N2O2 — CID 57392687

IUPACmethyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H19F3N2O2/c1-14-20(17-9-10-18(12-27)19(11-17)23(24,25)26)21(22(29)30-3)15(2)28(14)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3
InChIKeyQHWMJSSCJIDRQU-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.50
Rot. Bonds4

About methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate

methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 57392687) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID57392687
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Namemethyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H19F3N2O2/c1-14-20(17-9-10-18(12-27)19(11-17)23(24,25)26)21(22(29)30-3)15(2)28(14)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3
InChIKeyQHWMJSSCJIDRQU-UHFFFAOYSA-N
XLogP5.50
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate (CID 57392687) is methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is QHWMJSSCJIDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-14-20(17-9-10-18(12-27)19(11-17)23(24,25)26)21(22(29)30-3)15(2)28(14)13-16-7-5-4-6-8-16/h4-11H,13H2,1-3H3.
What are the key properties of methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate?
methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 57392687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).