sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine

C28H25F6N2NaO2 — CID 143033813

IUPACsodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine
SMILESC=C([O-])c1cc(N)cc(C2=C(C)CCC2)c1.Cc1cc(C(F)(F)F)cnc1OCc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C14H9F6NO.C14H17NO.Na/c1-7-2-9(14(18,19)20)5-21-13(7)22-6-8-3-11(16)12(17)4-10(8)15;1-9-4-3-5-14(9)12-6-11(10(2)16)7-13(15)8-12;/h2-5H,6H2,1H3;6-8,16H,2-5,15H2,1H3;/q;;+1/p-1
InChIKeyWZXNRRFBMKTARY-UHFFFAOYSA-M
MW558.50 g/mol
LogP3.97
Rot. Bonds5

About sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine

sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine (PubChem CID 143033813) has the molecular formula C28H25F6N2NaO2 and a molecular weight of 558.50 g/mol. Its IUPAC name is sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine.

Molecular Properties

Compound Namesodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine
PubChem CID143033813
Molecular FormulaC28H25F6N2NaO2
Molecular Weight558.50 g/mol
Exact Mass558.17
IUPAC Namesodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine
SMILESC=C([O-])c1cc(N)cc(C2=C(C)CCC2)c1.Cc1cc(C(F)(F)F)cnc1OCc1cc(F)c(F)cc1F.[Na+]
InChIInChI=1S/C14H9F6NO.C14H17NO.Na/c1-7-2-9(14(18,19)20)5-21-13(7)22-6-8-3-11(16)12(17)4-10(8)15;1-9-4-3-5-14(9)12-6-11(10(2)16)7-13(15)8-12;/h2-5H,6H2,1H3;6-8,16H,2-5,15H2,1H3;/q;;+1/p-1
InChIKeyWZXNRRFBMKTARY-UHFFFAOYSA-M
XLogP3.97
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine?
The IUPAC name of sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine (CID 143033813) is sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine.
What is the SMILES notation for sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine?
The canonical SMILES for sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine is C=C([O-])c1cc(N)cc(C2=C(C)CCC2)c1.Cc1cc(C(F)(F)F)cnc1OCc1cc(F)c(F)cc1F.[Na+].
What is the InChIKey of sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine?
The InChIKey is WZXNRRFBMKTARY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9F6NO.C14H17NO.Na/c1-7-2-9(14(18,19)20)5-21-13(7)22-6-8-3-11(16)12(17)4-10(8)15;1-9-4-3-5-14(9)12-6-11(10(2)16)7-13(15)8-12;/h2-5H,6H2,1H3;6-8,16H,2-5,15H2,1H3;/q;;+1/p-1.
What are the key properties of sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine?
sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine has a molecular weight of 558.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[3-amino-5-(2-methylcyclopenten-1-yl)phenyl]ethenolate;3-methyl-5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridine is sourced from PubChem (CID 143033813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).