(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid

C19H14F6N2O2 — CID 87696939

IUPAC(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N2O2/c1-11(17(28)29)27(10-13-4-2-3-5-15(13)18(20,21)22)14-7-6-12(9-26)16(8-14)19(23,24)25/h2-8,11H,10H2,1H3,(H,28,29)/t11-/m0/s1
InChIKeyNOXBMWJJLKRMLF-NSHDSACASA-N
MW416.32 g/mol
LogP5.08
Rot. Bonds5

About (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid (PubChem CID 87696939) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
PubChem CID87696939
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC Name(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F6N2O2/c1-11(17(28)29)27(10-13-4-2-3-5-15(13)18(20,21)22)14-7-6-12(9-26)16(8-14)19(23,24)25/h2-8,11H,10H2,1H3,(H,28,29)/t11-/m0/s1
InChIKeyNOXBMWJJLKRMLF-NSHDSACASA-N
XLogP5.08
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid (CID 87696939) is (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid is C[C@@H](C(=O)O)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid?
The InChIKey is NOXBMWJJLKRMLF-NSHDSACASA-N. The full InChI is InChI=1S/C19H14F6N2O2/c1-11(17(28)29)27(10-13-4-2-3-5-15(13)18(20,21)22)14-7-6-12(9-26)16(8-14)19(23,24)25/h2-8,11H,10H2,1H3,(H,28,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid?
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid has a molecular weight of 416.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid is sourced from PubChem (CID 87696939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).