2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C17H13BrF3NO3 — CID 135315144

IUPAC2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrF3NO3/c18-13-7-3-11(4-8-13)15(23)22-14(16(24)25)9-10-1-5-12(6-2-10)17(19,20)21/h1-8,14H,9H2,(H,22,23)(H,24,25)
InChIKeyIJKCWATZJGOTBQ-UHFFFAOYSA-N
MW416.19 g/mol
LogP3.89
Rot. Bonds5

About 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 135315144) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID135315144
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrF3NO3/c18-13-7-3-11(4-8-13)15(23)22-14(16(24)25)9-10-1-5-12(6-2-10)17(19,20)21/h1-8,14H,9H2,(H,22,23)(H,24,25)
InChIKeyIJKCWATZJGOTBQ-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 135315144) is 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(NC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IJKCWATZJGOTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c18-13-7-3-11(4-8-13)15(23)22-14(16(24)25)9-10-1-5-12(6-2-10)17(19,20)21/h1-8,14H,9H2,(H,22,23)(H,24,25).
What are the key properties of 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 416.19 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 135315144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).