(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile

C19H22F3N5O — CID 139926631

IUPAC(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)14-6-7-17(13(10-14)11-23)26-8-2-1-5-16(25)18(28)27-9-3-4-15(27)12-24/h6-7,10,15-16,26H,1-5,8-9,25H2/t15-,16-/m0/s1
InChIKeyXRELYNDVFXWTJH-HOTGVXAUSA-N
MW393.41 g/mol
LogP3.00
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile (PubChem CID 139926631) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
PubChem CID139926631
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H22F3N5O/c20-19(21,22)14-6-7-17(13(10-14)11-23)26-8-2-1-5-16(25)18(28)27-9-3-4-15(27)12-24/h6-7,10,15-16,26H,1-5,8-9,25H2/t15-,16-/m0/s1
InChIKeyXRELYNDVFXWTJH-HOTGVXAUSA-N
XLogP3.00
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile (CID 139926631) is (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile is N#Cc1cc(C(F)(F)F)ccc1NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is XRELYNDVFXWTJH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22F3N5O/c20-19(21,22)14-6-7-17(13(10-14)11-23)26-8-2-1-5-16(25)18(28)27-9-3-4-15(27)12-24/h6-7,10,15-16,26H,1-5,8-9,25H2/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 393.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 139926631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).