2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide

C21H23BrFN3O2 — CID 112823876

IUPAC2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(F)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrFN3O2/c1-2-26-10-4-7-17(26)13-24-21(28)18-9-8-16(23)12-19(18)25-20(27)14-5-3-6-15(22)11-14/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyJWPYBPNSOZYVTB-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.05
Rot. Bonds6

About 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide

2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide (PubChem CID 112823876) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide
PubChem CID112823876
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Name2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(F)cc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrFN3O2/c1-2-26-10-4-7-17(26)13-24-21(28)18-9-8-16(23)12-19(18)25-20(27)14-5-3-6-15(22)11-14/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyJWPYBPNSOZYVTB-UHFFFAOYSA-N
XLogP4.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N'-(4-bromo-2-fluorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568281
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 60519873
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319
2-[(3-bromobenzoyl)amino]-4-fluoro-N-(1,2,3,4-tetrahydroquinolin-4-yl)benzamide
CID 166365755
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoropyridine-3-carboxamide
CID 107358520
N-[2-[acetyl(cyclopropyl)amino]-5-fluorophenyl]-3-bromobenzamide
CID 113093162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide?
The IUPAC name of 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide (CID 112823876) is 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide is CCN1CCCC1CNC(=O)c1ccc(F)cc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide?
The InChIKey is JWPYBPNSOZYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-2-26-10-4-7-17(26)13-24-21(28)18-9-8-16(23)12-19(18)25-20(27)14-5-3-6-15(22)11-14/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide?
2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide has a molecular weight of 448.34 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 112823876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).