N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide

C23H18F3N7O4 — CID 24859856

IUPACN-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cc2)cc[n+]1[O-]
InChIInChI=1S/C23H18F3N7O4/c1-27-21(34)20-13-17(8-10-33(20)36)37-16-5-3-15(4-6-16)29-22(35)30-18-12-14(23(24,25)26)2-7-19(18)32-11-9-28-31-32/h2-13H,1H3,(H,27,34)(H2,29,30,35)
InChIKeyDSGIFPOYMGNIQG-UHFFFAOYSA-N
MW513.44 g/mol
LogP3.72
Rot. Bonds6

About N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide

N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide (PubChem CID 24859856) has the molecular formula C23H18F3N7O4 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide
PubChem CID24859856
Molecular FormulaC23H18F3N7O4
Molecular Weight513.44 g/mol
Exact Mass513.14
IUPAC NameN-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cc2)cc[n+]1[O-]
InChIInChI=1S/C23H18F3N7O4/c1-27-21(34)20-13-17(8-10-33(20)36)37-16-5-3-15(4-6-16)29-22(35)30-18-12-14(23(24,25)26)2-7-19(18)32-11-9-28-31-32/h2-13H,1H3,(H,27,34)(H2,29,30,35)
InChIKeyDSGIFPOYMGNIQG-UHFFFAOYSA-N
XLogP3.72
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide?
The IUPAC name of N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide (CID 24859856) is N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide?
The canonical SMILES for N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3-n3ccnn3)cc2)cc[n+]1[O-].
What is the InChIKey of N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide?
The InChIKey is DSGIFPOYMGNIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O4/c1-27-21(34)20-13-17(8-10-33(20)36)37-16-5-3-15(4-6-16)29-22(35)30-18-12-14(23(24,25)26)2-7-19(18)32-11-9-28-31-32/h2-13H,1H3,(H,27,34)(H2,29,30,35).
What are the key properties of N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide?
N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide has a molecular weight of 513.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 24859856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).