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

C50H63Cl3F17N18NaO5 — CID 159470332

IUPACsodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride
SMILESCC(=O)O.Cl.Cl.FC1(F)CCNCC1.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.NC(=NCl)N1CCC(F)(F)CC1.Nc1ccc(OC(F)(F)F)cc1.[Na+]
InChIInChI=1S/2C14H16F5N5O.C7H6F3NO.C6H10ClF2N3.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(9,10)12-6-3-1-5(11)2-4-6;7-11-5(10)12-3-1-6(8,9)2-4-12;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);1-4H,11H2;1-4H2,(H2,10,11);8H,1-4H2;;1H3,(H,3,4);2*1H;/q;;;;;-1;;;;+1
InChIKeyHRZQHBTWKPTQNC-UHFFFAOYSA-N
MW1448.49 g/mol
LogP7.77
Rot. Bonds5

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

sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride (PubChem CID 159470332) has the molecular formula C50H63Cl3F17N18NaO5 and a molecular weight of 1448.49 g/mol. Its IUPAC name is sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride.

Molecular Properties

Compound Namesodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride
PubChem CID159470332
Molecular FormulaC50H63Cl3F17N18NaO5
Molecular Weight1448.49 g/mol
Exact Mass1446.39
IUPAC Namesodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride
SMILESCC(=O)O.Cl.Cl.FC1(F)CCNCC1.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.NC(=NCl)N1CCC(F)(F)CC1.Nc1ccc(OC(F)(F)F)cc1.[Na+]
InChIInChI=1S/2C14H16F5N5O.C7H6F3NO.C6H10ClF2N3.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(9,10)12-6-3-1-5(11)2-4-6;7-11-5(10)12-3-1-6(8,9)2-4-12;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);1-4H,11H2;1-4H2,(H2,10,11);8H,1-4H2;;1H3,(H,3,4);2*1H;/q;;;;;-1;;;;+1
InChIKeyHRZQHBTWKPTQNC-UHFFFAOYSA-N
XLogP7.77
TPSA366.34 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.49
LogP ≤ 57.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

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Related Compounds

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
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
4,4-difluoro-N'-[N'-(4-propan-2-ylphenyl)carbamimidoyl]piperidine-1-carboximidamide
CID 154494491
acetic acid;3,3-difluoro-N'-[N'-[4-(trifluoromethylsulfanyl)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 162315871
4,4-difluoro-N'-[N'-[3-fluoro-4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 154018231
4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 118057191
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-(4-aminophenyl)carbamimidoyl]pyrrolidine-1-carboximidamide
CID 154058076

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride?
The IUPAC name of sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride (CID 159470332) is sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride.
What is the SMILES notation for sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride?
The canonical SMILES for sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride is CC(=O)O.Cl.Cl.FC1(F)CCNCC1.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.NC(=NCl)N1CCC(F)(F)CC1.Nc1ccc(OC(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride?
The InChIKey is HRZQHBTWKPTQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16F5N5O.C7H6F3NO.C6H10ClF2N3.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(9,10)12-6-3-1-5(11)2-4-6;7-11-5(10)12-3-1-6(8,9)2-4-12;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);1-4H,11H2;1-4H2,(H2,10,11);8H,1-4H2;;1H3,(H,3,4);2*1H;/q;;;;;-1;;;;+1.
What are the key properties of sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride?
sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride has a molecular weight of 1448.49 g/mol, XLogP of 7.77, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;N'-chloro-4,4-difluoropiperidine-1-carboximidamide;dicyanoazanide;4,4-difluoropiperidine;bis(4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide);4-(trifluoromethoxy)aniline;dihydrochloride is sourced from PubChem (CID 159470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).