sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride

C44H57Cl2F14N18NaO4 — CID 161373963

About sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride

sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride (PubChem CID 161373963) has the molecular formula C44H57Cl2F14N18NaO4 and a molecular weight of 1261.93 g/mol. Its IUPAC name is sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride.

Molecular Properties

• Compound Name: sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride
• PubChem CID: 161373963
• Molecular Formula: C44H57Cl2F14N18NaO4
• Molecular Weight: 1261.93 g/mol
• Exact Mass: 1260.39
• IUPAC Name: sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride
• SMILES: CC(=O)O.Cl.Cl.FC1(F)CCNCC1.N#C/N=C(\N)N1CCC(F)(F)CC1.N#C[N-]C#N.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)CC1.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)CC1.[Na+]
• InChI: InChI=1S/2C14H16F5N5O.C7H10F2N4.C5H9F2N.C2N3.C2H4O2.2ClH.Na/c2*15-13(16)5-7-24(8-6-13)12(21)23-11(20)22-9-1-3-10(4-2-9)25-14(17,18)19;8-7(9)1-3-13(4-2-7)6(11)12-5-10;6-5(7)1-3-8-4-2-5;3-1-5-2-4;1-2(3)4;;;/h2*1-4H,5-8H2,(H4,20,21,22,23);1-4H2,(H2,11,12);8H,1-4H2;;1H3,(H,3,4);2*1H;/q;;;;-1;;;;+1
• InChIKey: YOKIFFSBSBRZFJ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 354.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.93
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride?

The IUPAC name of sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride (CID 161373963) is sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride.

What is the SMILES notation for sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride?

The canonical SMILES for sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride is CC(=O)O.Cl.Cl.FC1(F)CCNCC1.N#C/N=C(\N)N1CCC(F)(F)CC1.N#C[N-]C#N.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)CC1.NC(=N/C(N)=N/c1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)CC1.[Na+].

What is the InChIKey of sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride?

The InChIKey is YOKIFFSBSBRZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16F5N5O.C7H10F2N4.C5H9F2N.C2N3.C2H4O2.2ClH.Na/c2*15-13(16)5-7-24(8-6-13)12(21)23-11(20)22-9-1-3-10(4-2-9)25-14(17,18)19;8-7(9)1-3-13(4-2-7)6(11)12-5-10;6-5(7)1-3-8-4-2-5;3-1-5-2-4;1-2(3)4;;;/h2*1-4H,5-8H2,(H4,20,21,22,23);1-4H2,(H2,11,12);8H,1-4H2;;1H3,(H,3,4);2*1H;/q;;;;-1;;;;+1.

What are the key properties of sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride?

sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride has a molecular weight of 1261.93 g/mol, XLogP of 4.93, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetic acid;N'-cyano-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);dihydrochloride is sourced from PubChem (CID 161373963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).