tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate

C16H24F3N5O2 — CID 139338179

IUPACtert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
SMILESC/C(=N\C(C#N)=N\C(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24F3N5O2/c1-11(16(17,18)19)21-13(10-20)22-12(2)23-6-8-24(9-7-23)14(25)26-15(3,4)5/h11H,6-9H2,1-5H3/b21-13+,22-12+
InChIKeyUXDVOJNWTKMGNT-XWVFJUEBSA-N
MW375.40 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate (PubChem CID 139338179) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
PubChem CID139338179
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC Nametert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate
SMILESC/C(=N\C(C#N)=N\C(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24F3N5O2/c1-11(16(17,18)19)21-13(10-20)22-12(2)23-6-8-24(9-7-23)14(25)26-15(3,4)5/h11H,6-9H2,1-5H3/b21-13+,22-12+
InChIKeyUXDVOJNWTKMGNT-XWVFJUEBSA-N
XLogP2.83
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate (CID 139338179) is tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate is C/C(=N\C(C#N)=N\C(C)C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate?
The InChIKey is UXDVOJNWTKMGNT-XWVFJUEBSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-11(16(17,18)19)21-13(10-20)22-12(2)23-6-8-24(9-7-23)14(25)26-15(3,4)5/h11H,6-9H2,1-5H3/b21-13+,22-12+.
What are the key properties of tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[C-cyano-N-(1,1,1-trifluoropropan-2-yl)carbonimidoyl]-C-methylcarbonimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139338179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).