2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid

C22H20BrF4NO4 — CID 172618324

IUPAC2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid
SMILESCCC(c1ccc(Br)cc1)C(C(=O)O)C(CC=O)C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H20BrF4NO4/c1-2-15(12-3-6-14(23)7-4-12)19(21(31)32)16(9-10-29)20(30)28-18-8-5-13(11-17(18)24)22(25,26)27/h3-8,10-11,15-16,19H,2,9H2,1H3,(H,28,30)(H,31,32)
InChIKeyGYGJPLOAVLYIJC-UHFFFAOYSA-N
MW518.30 g/mol
LogP5.65
Rot. Bonds9

About 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid

2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid (PubChem CID 172618324) has the molecular formula C22H20BrF4NO4 and a molecular weight of 518.30 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid
PubChem CID172618324
Molecular FormulaC22H20BrF4NO4
Molecular Weight518.30 g/mol
Exact Mass517.05
IUPAC Name2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid
SMILESCCC(c1ccc(Br)cc1)C(C(=O)O)C(CC=O)C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C22H20BrF4NO4/c1-2-15(12-3-6-14(23)7-4-12)19(21(31)32)16(9-10-29)20(30)28-18-8-5-13(11-17(18)24)22(25,26)27/h3-8,10-11,15-16,19H,2,9H2,1H3,(H,28,30)(H,31,32)
InChIKeyGYGJPLOAVLYIJC-UHFFFAOYSA-N
XLogP5.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.30
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
chromium;N-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-2-[2-[4-(methylamino)phenyl]propyl]pentanamide;formic acid;hydrate
CID 172618483
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
N-(4-bromo-2-fluorophenyl)-2-oxoacetamide
CID 146561302
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
CID 171491828
CID 171491828

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid?
The IUPAC name of 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid (CID 172618324) is 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid is CCC(c1ccc(Br)cc1)C(C(=O)O)C(CC=O)C(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid?
The InChIKey is GYGJPLOAVLYIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF4NO4/c1-2-15(12-3-6-14(23)7-4-12)19(21(31)32)16(9-10-29)20(30)28-18-8-5-13(11-17(18)24)22(25,26)27/h3-8,10-11,15-16,19H,2,9H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid?
2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid has a molecular weight of 518.30 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)propyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5-oxopentanoic acid is sourced from PubChem (CID 172618324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).