1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one

C20H15BrClF3N2O2 — CID 2540736

IUPAC1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrClF3N2O2/c1-11-7-16(12(2)27(11)15-5-3-14(21)4-6-15)18(28)10-26-9-13(20(23,24)25)8-17(22)19(26)29/h3-9H,10H2,1-2H3
InChIKeyLIJIPRMNOJNOCE-UHFFFAOYSA-N
MW487.70 g/mol
LogP5.57
Rot. Bonds4

About 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one

1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 2540736) has the molecular formula C20H15BrClF3N2O2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
PubChem CID2540736
Molecular FormulaC20H15BrClF3N2O2
Molecular Weight487.70 g/mol
Exact Mass486.00
IUPAC Name1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H15BrClF3N2O2/c1-11-7-16(12(2)27(11)15-5-3-14(21)4-6-15)18(28)10-26-9-13(20(23,24)25)8-17(22)19(26)29/h3-9H,10H2,1-2H3
InChIKeyLIJIPRMNOJNOCE-UHFFFAOYSA-N
XLogP5.57
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.70
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one (CID 2540736) is 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is Cc1cc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LIJIPRMNOJNOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClF3N2O2/c1-11-7-16(12(2)27(11)15-5-3-14(21)4-6-15)18(28)10-26-9-13(20(23,24)25)8-17(22)19(26)29/h3-9H,10H2,1-2H3.
What are the key properties of 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one?
1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 487.70 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-chloro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 2540736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).