methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

C22H18F3N3O2 — CID 23030243

IUPACmethyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H18F3N3O2/c1-13-19(16-6-7-17(10-26)18(9-16)22(23,24)25)20(21(29)30-3)14(2)28(13)12-15-5-4-8-27-11-15/h4-9,11H,12H2,1-3H3
InChIKeyRJFHHPZAUHFENT-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.89
Rot. Bonds4

About methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (PubChem CID 23030243) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
PubChem CID23030243
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Namemethyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H18F3N3O2/c1-13-19(16-6-7-17(10-26)18(9-16)22(23,24)25)20(21(29)30-3)14(2)28(13)12-15-5-4-8-27-11-15/h4-9,11H,12H2,1-3H3
InChIKeyRJFHHPZAUHFENT-UHFFFAOYSA-N
XLogP4.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (CID 23030243) is methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2cccnc2)c1C.
What is the InChIKey of methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is RJFHHPZAUHFENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-13-19(16-6-7-17(10-26)18(9-16)22(23,24)25)20(21(29)30-3)14(2)28(13)12-15-5-4-8-27-11-15/h4-9,11H,12H2,1-3H3.
What are the key properties of methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 23030243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).