2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

C22H21F3N2O2 — CID 3522717

IUPAC2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(OC(F)(F)F)c2)c(C)n1CCc1ccccc1
InChIInChI=1S/C22H21F3N2O2/c1-14-19(17-9-6-10-18(13-17)29-22(23,24)25)20(21(26)28)15(2)27(14)12-11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3,(H2,26,28)
InChIKeyRGWIKZFPBHEMBE-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.01
Rot. Bonds6

About 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 3522717) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID3522717
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2cccc(OC(F)(F)F)c2)c(C)n1CCc1ccccc1
InChIInChI=1S/C22H21F3N2O2/c1-14-19(17-9-6-10-18(13-17)29-22(23,24)25)20(21(26)28)15(2)27(14)12-11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3,(H2,26,28)
InChIKeyRGWIKZFPBHEMBE-UHFFFAOYSA-N
XLogP5.01
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 3522717) is 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2cccc(OC(F)(F)F)c2)c(C)n1CCc1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is RGWIKZFPBHEMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-14-19(17-9-6-10-18(13-17)29-22(23,24)25)20(21(26)28)15(2)27(14)12-11-16-7-4-3-5-8-16/h3-10,13H,11-12H2,1-2H3,(H2,26,28).
What are the key properties of 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-phenylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).