potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate

C18H13F6KN4O3 — CID 53316396

IUPACpotassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate
SMILESNC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1.O.[K+]
InChIInChI=1S/C18H12F6N4O2.K.H2O/c19-11-4-5-13(30-8-17(20,21)18(22,23)24)12(7-11)9-2-1-3-10(6-9)15-26-16(14(25)29)28-27-15;;/h1-7H,8H2,(H3,25,26,27,28,29);;1H2/q;+1;/p-1
InChIKeyHEJCGNRJBFSGRM-UHFFFAOYSA-M
MW486.41 g/mol
LogP-0.24
Rot. Bonds6

About potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate

potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate (PubChem CID 53316396) has the molecular formula C18H13F6KN4O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate.

Molecular Properties

Compound Namepotassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate
PubChem CID53316396
Molecular FormulaC18H13F6KN4O3
Molecular Weight486.41 g/mol
Exact Mass486.05
IUPAC Namepotassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate
SMILESNC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1.O.[K+]
InChIInChI=1S/C18H12F6N4O2.K.H2O/c19-11-4-5-13(30-8-17(20,21)18(22,23)24)12(7-11)9-2-1-3-10(6-9)15-26-16(14(25)29)28-27-15;;/h1-7H,8H2,(H3,25,26,27,28,29);;1H2/q;+1;/p-1
InChIKeyHEJCGNRJBFSGRM-UHFFFAOYSA-M
XLogP-0.24
TPSA123.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate?
The IUPAC name of potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate (CID 53316396) is potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate.
What is the SMILES notation for potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate?
The canonical SMILES for potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate is NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[n-]1.O.[K+].
What is the InChIKey of potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate?
The InChIKey is HEJCGNRJBFSGRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F6N4O2.K.H2O/c19-11-4-5-13(30-8-17(20,21)18(22,23)24)12(7-11)9-2-1-3-10(6-9)15-26-16(14(25)29)28-27-15;;/h1-7H,8H2,(H3,25,26,27,28,29);;1H2/q;+1;/p-1.
What are the key properties of potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate?
potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate has a molecular weight of 486.41 g/mol, XLogP of -0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;5-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-diene-3-carboxamide;hydrate is sourced from PubChem (CID 53316396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).