2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid

C17H18F3N3O3 — CID 120551930

IUPAC2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)Cc1ccccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3/c1-9-14(10(2)23(3)22-9)15(17(18,19)20)21-13(24)8-11-6-4-5-7-12(11)16(25)26/h4-7,15H,8H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyLUAITZKYPUDAAT-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.70
Rot. Bonds5

About 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid

2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid (PubChem CID 120551930) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid
PubChem CID120551930
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid
SMILESCc1nn(C)c(C)c1C(NC(=O)Cc1ccccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O3/c1-9-14(10(2)23(3)22-9)15(17(18,19)20)21-13(24)8-11-6-4-5-7-12(11)16(25)26/h4-7,15H,8H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyLUAITZKYPUDAAT-UHFFFAOYSA-N
XLogP2.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

5-[[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129467966
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97001637
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 71846165
5-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]furan-3-carboxylic acid
CID 120551926
4-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 120551932
2-[2-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]benzoic acid
CID 53367784
2-methyl-3-[methyl-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]amino]propanoic acid
CID 122088664
3-tert-butyl-N-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]azetidine-1-carboxamide
CID 154760217
N-(3-chloro-2-methylphenyl)-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]acetamide
CID 71914311
1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97068175
2,2,2-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 122150139
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 97257297

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid (CID 120551930) is 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid is Cc1nn(C)c(C)c1C(NC(=O)Cc1ccccc1C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid?
The InChIKey is LUAITZKYPUDAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-9-14(10(2)23(3)22-9)15(17(18,19)20)21-13(24)8-11-6-4-5-7-12(11)16(25)26/h4-7,15H,8H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid?
2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid has a molecular weight of 369.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120551930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).