4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C16H15BrF3N3O2 — CID 78895716

IUPAC4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H15BrF3N3O2/c1-8(2)23-7-9(17)5-12(23)16(25)21-6-13(24)22-11-4-3-10(18)14(19)15(11)20/h3-5,7-8H,6H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFCZLJRYCGXFERM-UHFFFAOYSA-N
MW418.21 g/mol
LogP3.62
Rot. Bonds5

About 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 78895716) has the molecular formula C16H15BrF3N3O2 and a molecular weight of 418.21 g/mol. Its IUPAC name is 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID78895716
Molecular FormulaC16H15BrF3N3O2
Molecular Weight418.21 g/mol
Exact Mass417.03
IUPAC Name4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H15BrF3N3O2/c1-8(2)23-7-9(17)5-12(23)16(25)21-6-13(24)22-11-4-3-10(18)14(19)15(11)20/h3-5,7-8H,6H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFCZLJRYCGXFERM-UHFFFAOYSA-N
XLogP3.62
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
4-bromo-N-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 114839980
4-bromo-N-(4-bromophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640158
2-(4-bromobenzoyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 55533610
4-bromo-N-[2-(3-fluorophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43641734
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
4-bromo-N-(4-methyl-2-pyridinyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641275
3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
N-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]furan-3-carboxamide
CID 55648350
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 27813023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 78895716) is 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is FCZLJRYCGXFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O2/c1-8(2)23-7-9(17)5-12(23)16(25)21-6-13(24)22-11-4-3-10(18)14(19)15(11)20/h3-5,7-8H,6H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 418.21 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 78895716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).