1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H23F3N2O2 — CID 51033795

IUPAC1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H23F3N2O2/c1-4-21(20(29)26-17-10-6-9-16(11-17)22(23,24)25)12-18(28)27(13-21)19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyKMNLMINWSNSBQP-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.09
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 51033795) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID51033795
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H23F3N2O2/c1-4-21(20(29)26-17-10-6-9-16(11-17)22(23,24)25)12-18(28)27(13-21)19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,26,29)
InChIKeyKMNLMINWSNSBQP-UHFFFAOYSA-N
XLogP5.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 51033795) is 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCC1(C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KMNLMINWSNSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-4-21(20(29)26-17-10-6-9-16(11-17)22(23,24)25)12-18(28)27(13-21)19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,26,29).
What are the key properties of 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-ethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51033795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).