phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate

C16H17F3N4O3 — CID 10619128

IUPACphenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate
SMILESCC(O)(C(=O)N1CCN(/C(=N\C#N)Oc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c1-15(25,16(17,18)19)13(24)22-7-9-23(10-8-22)14(21-11-20)26-12-5-3-2-4-6-12/h2-6,25H,7-10H2,1H3/b21-14+
InChIKeyHUNACMQVVHOXOO-KGENOOAVSA-N
MW370.33 g/mol
LogP1.36
Rot. Bonds2

About phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate

phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate (PubChem CID 10619128) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate.

Molecular Properties

Compound Namephenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate
PubChem CID10619128
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Namephenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate
SMILESCC(O)(C(=O)N1CCN(/C(=N\C#N)Oc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c1-15(25,16(17,18)19)13(24)22-7-9-23(10-8-22)14(21-11-20)26-12-5-3-2-4-6-12/h2-6,25H,7-10H2,1H3/b21-14+
InChIKeyHUNACMQVVHOXOO-KGENOOAVSA-N
XLogP1.36
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate?
The IUPAC name of phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate (CID 10619128) is phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate.
What is the SMILES notation for phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate?
The canonical SMILES for phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate is CC(O)(C(=O)N1CCN(/C(=N\C#N)Oc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate?
The InChIKey is HUNACMQVVHOXOO-KGENOOAVSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-15(25,16(17,18)19)13(24)22-7-9-23(10-8-22)14(21-11-20)26-12-5-3-2-4-6-12/h2-6,25H,7-10H2,1H3/b21-14+.
What are the key properties of phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate?
phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate has a molecular weight of 370.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperazine-1-carboximidate is sourced from PubChem (CID 10619128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).