N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C21H23BrF2N2O2 — CID 112817434

IUPACN-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H23BrF2N2O2/c1-4-26(12-14-11-15(22)9-10-17(14)23)21(28)19(13(2)3)25-20(27)16-7-5-6-8-18(16)24/h5-11,13,19H,4,12H2,1-3H3,(H,25,27)
InChIKeyWAXHTBSEXKBHIX-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.53
Rot. Bonds7

About N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 112817434) has the molecular formula C21H23BrF2N2O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID112817434
Molecular FormulaC21H23BrF2N2O2
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC NameN-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H23BrF2N2O2/c1-4-26(12-14-11-15(22)9-10-17(14)23)21(28)19(13(2)3)25-20(27)16-7-5-6-8-18(16)24/h5-11,13,19H,4,12H2,1-3H3,(H,25,27)
InChIKeyWAXHTBSEXKBHIX-UHFFFAOYSA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 46527264
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N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
N-[1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 78796123
2-chloro-N-[(2S)-1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97191731
N-[(2R)-1-[ethyl(2-ethylbutyl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 95597079
N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
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N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
N-[1-[benzyl(2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 42703969
N-[(2R)-1-(4-bromophenyl)propan-2-yl]-2-fluorobenzamide
CID 51891666
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 112817434) is N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCN(Cc1cc(Br)ccc1F)C(=O)C(NC(=O)c1ccccc1F)C(C)C.
What is the InChIKey of N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is WAXHTBSEXKBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF2N2O2/c1-4-26(12-14-11-15(22)9-10-17(14)23)21(28)19(13(2)3)25-20(27)16-7-5-6-8-18(16)24/h5-11,13,19H,4,12H2,1-3H3,(H,25,27).
What are the key properties of N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 453.33 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 112817434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).