4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

C18H10Cl2F3N3O4 — CID 170632919

IUPAC4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1cnc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10Cl2F3N3O4/c19-14-5-13(17(27)25-10-7-24-9-26(28)8-10)16(6-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27)
InChIKeyYGSBSLYVKJVIQK-UHFFFAOYSA-N
MW460.20 g/mol
LogP4.97
Rot. Bonds5

About 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170632919) has the molecular formula C18H10Cl2F3N3O4 and a molecular weight of 460.20 g/mol. Its IUPAC name is 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID170632919
Molecular FormulaC18H10Cl2F3N3O4
Molecular Weight460.20 g/mol
Exact Mass459.00
IUPAC Name4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1cnc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H10Cl2F3N3O4/c19-14-5-13(17(27)25-10-7-24-9-26(28)8-10)16(6-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27)
InChIKeyYGSBSLYVKJVIQK-UHFFFAOYSA-N
XLogP4.97
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.20
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170632919) is 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1cnc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is YGSBSLYVKJVIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N3O4/c19-14-5-13(17(27)25-10-7-24-9-26(28)8-10)16(6-15(14)20)29-11-1-3-12(4-2-11)30-18(21,22)23/h1-9H,(H,25,27).
What are the key properties of 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 460.20 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(1-oxidopyrimidin-1-ium-5-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170632919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).