1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C20H17F3N2O2 — CID 2524542

IUPAC1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C20H17F3N2O2/c1-13-10-17(14(2)25(13)16-6-4-3-5-7-16)18(26)12-24-11-15(20(21,22)23)8-9-19(24)27/h3-11H,12H2,1-2H3
InChIKeyBMOILWUSXRRCJC-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.16
Rot. Bonds4

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

1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2524542) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID2524542
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C20H17F3N2O2/c1-13-10-17(14(2)25(13)16-6-4-3-5-7-16)18(26)12-24-11-15(20(21,22)23)8-9-19(24)27/h3-11H,12H2,1-2H3
InChIKeyBMOILWUSXRRCJC-UHFFFAOYSA-N
XLogP4.16
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
Cym-5520
CID 25110470
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
1-Methyl-alpha-oxo-N-(2-(trifluoromethyl)phenyl)-1H-pyrrole-2-acetamide
CID 3762343
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3303914
N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2111176
4,5-Dichloro-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-3-pyrrolyl]-2-oxoethyl]-3-pyridazinone
CID 2585229
3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2109652
1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
1-[1-(4-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone
CID 675433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 2524542) is 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is BMOILWUSXRRCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-13-10-17(14(2)25(13)16-6-4-3-5-7-16)18(26)12-24-11-15(20(21,22)23)8-9-19(24)27/h3-11H,12H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 374.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2524542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).