3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid

C17H15F3N2O3 — CID 167884610

IUPAC3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(Cc2ccccn2)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3/c1-16(15(24)25,17(18,19)20)22-14(23)12-6-4-5-11(9-12)10-13-7-2-3-8-21-13/h2-9H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyNBIQABYOHCGINO-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.81
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid (PubChem CID 167884610) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid
PubChem CID167884610
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(Cc2ccccn2)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C17H15F3N2O3/c1-16(15(24)25,17(18,19)20)22-14(23)12-6-4-5-11(9-12)10-13-7-2-3-8-21-13/h2-9H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyNBIQABYOHCGINO-UHFFFAOYSA-N
XLogP2.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
CID 79796397
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
3,3,3-trifluoro-2-methyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 79795224
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
3,3,3-trifluoro-2-methyl-2-(1,2-oxazole-5-carbonylamino)propanoic acid
CID 115824386
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
3-(2-aminoethyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 62592960

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid (CID 167884610) is 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(Cc2ccccn2)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid?
The InChIKey is NBIQABYOHCGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-16(15(24)25,17(18,19)20)22-14(23)12-6-4-5-11(9-12)10-13-7-2-3-8-21-13/h2-9H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid has a molecular weight of 352.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 167884610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).