[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C16H12BrF3N2O4 — CID 18280639

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N2O4/c17-11-2-1-3-12(6-11)21-13(23)9-26-15(25)8-22-7-10(16(18,19)20)4-5-14(22)24/h1-7H,8-9H2,(H,21,23)
InChIKeyBHTUWWSQCIEGOT-UHFFFAOYSA-N
MW433.18 g/mol
LogP2.81
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 18280639) has the molecular formula C16H12BrF3N2O4 and a molecular weight of 433.18 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID18280639
Molecular FormulaC16H12BrF3N2O4
Molecular Weight433.18 g/mol
Exact Mass431.99
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H12BrF3N2O4/c17-11-2-1-3-12(6-11)21-13(23)9-26-15(25)8-22-7-10(16(18,19)20)4-5-14(22)24/h1-7H,8-9H2,(H,21,23)
InChIKeyBHTUWWSQCIEGOT-UHFFFAOYSA-N
XLogP2.81
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 18280639) is [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is BHTUWWSQCIEGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O4/c17-11-2-1-3-12(6-11)21-13(23)9-26-15(25)8-22-7-10(16(18,19)20)4-5-14(22)24/h1-7H,8-9H2,(H,21,23).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 433.18 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 18280639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).