N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide

C22H20BrFN2O — CID 163286469

IUPACN-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc(NCc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C22H20BrFN2O/c23-18-9-6-17(7-10-18)15-25-19-11-12-20(24)21(14-19)26-22(27)13-8-16-4-2-1-3-5-16/h1-7,9-12,14,25H,8,13,15H2,(H,26,27)
InChIKeyAIVWESCHHJKJCT-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.77
Rot. Bonds7

About N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide

N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide (PubChem CID 163286469) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide
PubChem CID163286469
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC NameN-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1cc(NCc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C22H20BrFN2O/c23-18-9-6-17(7-10-18)15-25-19-11-12-20(24)21(14-19)26-22(27)13-8-16-4-2-1-3-5-16/h1-7,9-12,14,25H,8,13,15H2,(H,26,27)
InChIKeyAIVWESCHHJKJCT-UHFFFAOYSA-N
XLogP5.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]propanamide
CID 87006959
N-(3-acetamido-4-fluorophenyl)-3-phenylpropanamide
CID 52559111
1-(4-bromophenyl)-3-(3-phenylpropanoylamino)urea
CID 24818621
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]-3-thiophen-3-ylpropanamide
CID 87006965
N-(5-acetamido-2-fluorophenyl)-3-(3,4-difluorophenyl)propanamide
CID 46686963
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 42990299
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
N-[2-fluoro-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-phenylacetamide
CID 87006955
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416
N-[5-[[4-(5-amino-1H-pyrazol-4-yl)phenyl]methylamino]-2-fluorophenyl]-3-(furan-2-yl)propanamide
CID 163286483

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide (CID 163286469) is N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1cc(NCc2ccc(Br)cc2)ccc1F.
What is the InChIKey of N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide?
The InChIKey is AIVWESCHHJKJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O/c23-18-9-6-17(7-10-18)15-25-19-11-12-20(24)21(14-19)26-22(27)13-8-16-4-2-1-3-5-16/h1-7,9-12,14,25H,8,13,15H2,(H,26,27).
What are the key properties of N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide?
N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide has a molecular weight of 427.32 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylamino]-2-fluorophenyl]-3-phenylpropanamide is sourced from PubChem (CID 163286469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).