2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid

C18H17F3N2O3 — CID 120526736

IUPAC2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(C(F)(F)F)cn2)C(=O)O)c1
InChIInChI=1S/C18H17F3N2O3/c1-11-3-2-4-12(7-11)8-13(17(25)26)9-23-16(24)15-6-5-14(10-22-15)18(19,20)21/h2-7,10,13H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVDVAGSCEWRUUFB-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.08
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 120526736) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID120526736
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)c2ccc(C(F)(F)F)cn2)C(=O)O)c1
InChIInChI=1S/C18H17F3N2O3/c1-11-3-2-4-12(7-11)8-13(17(25)26)9-23-16(24)15-6-5-14(10-22-15)18(19,20)21/h2-7,10,13H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyVDVAGSCEWRUUFB-UHFFFAOYSA-N
XLogP3.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
2-[(3-methylphenyl)methyl]-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119242821
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 122107909
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243382
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid (CID 120526736) is 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)c2ccc(C(F)(F)F)cn2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is VDVAGSCEWRUUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-11-3-2-4-12(7-11)8-13(17(25)26)9-23-16(24)15-6-5-14(10-22-15)18(19,20)21/h2-7,10,13H,8-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 366.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120526736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).