1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C21H19F3N2O2 — CID 7802604

IUPAC1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
InChIKeyRGSGTUIDJXHTTO-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.22
Rot. Bonds5

About 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 7802604) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID7802604
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
InChIKeyRGSGTUIDJXHTTO-UHFFFAOYSA-N
XLogP4.22
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 7802604) is 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is RGSGTUIDJXHTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 388.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 7802604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).