(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid

C14H12F3N3O2 — CID 66713120

IUPAC(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(c1cnccn1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)20(12-9-18-6-7-19-12)11(13(21)22)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,21,22)/t11-/m0/s1
InChIKeyVPXNAPSESBHGED-NSHDSACASA-N
MW311.26 g/mol
LogP2.50
Rot. Bonds5

About (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid

(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid (PubChem CID 66713120) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid
PubChem CID66713120
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(c1cnccn1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)20(12-9-18-6-7-19-12)11(13(21)22)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,21,22)/t11-/m0/s1
InChIKeyVPXNAPSESBHGED-NSHDSACASA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid (CID 66713120) is (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)N(c1cnccn1)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid?
The InChIKey is VPXNAPSESBHGED-NSHDSACASA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)20(12-9-18-6-7-19-12)11(13(21)22)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid?
(2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid has a molecular weight of 311.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[pyrazin-2-yl(trifluoromethyl)amino]propanoic acid is sourced from PubChem (CID 66713120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).