2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid

C18H17F3N2O4 — CID 120700736

IUPAC2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17F3N2O4/c1-17(16(25)26,12-6-3-2-4-7-12)10-22-15(24)13-8-5-9-14(23-13)27-11-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyDMXBQQOOCVZPBO-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid

2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 120700736) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID120700736
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H17F3N2O4/c1-17(16(25)26,12-6-3-2-4-7-12)10-22-15(24)13-8-5-9-14(23-13)27-11-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyDMXBQQOOCVZPBO-UHFFFAOYSA-N
XLogP2.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120525800
3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
CID 120537132
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 120517434
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542907
N-[(1S)-1-cyanopropyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97215424
3-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701052
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126776692
4,4,4-trifluoro-2-methyl-2-phenylbutanoic acid
CID 146082222
2-methyl-3-[(5-methyl-1H-imidazole-4-carbonyl)amino]-2-phenylpropanoic acid
CID 154867048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid (CID 120700736) is 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid is CC(CNC(=O)c1cccc(OCC(F)(F)F)n1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is DMXBQQOOCVZPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-17(16(25)26,12-6-3-2-4-7-12)10-22-15(24)13-8-5-9-14(23-13)27-11-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 382.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120700736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).