3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide

C19H10ClF6N3O4 — CID 175967633

IUPAC3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc(F)c(F)cc1Oc1cc(C(F)(F)F)c(Cl)c(F)c1C(=O)Nc1cnc[n+]([O-])c1
InChIInChI=1S/C19H10ClF6N3O4/c1-32-12-3-10(21)11(22)4-13(12)33-14-2-9(19(24,25)26)16(20)17(23)15(14)18(30)28-8-5-27-7-29(31)6-8/h2-7H,1H3,(H,28,30)/i1D3
InChIKeyHAMPPHSZUJMSQT-FIBGUPNXSA-N
MW496.77 g/mol
LogP4.86
Rot. Bonds6

About 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide

3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 175967633) has the molecular formula C19H10ClF6N3O4 and a molecular weight of 496.77 g/mol. Its IUPAC name is 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID175967633
Molecular FormulaC19H10ClF6N3O4
Molecular Weight496.77 g/mol
Exact Mass496.05
IUPAC Name3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])Oc1cc(F)c(F)cc1Oc1cc(C(F)(F)F)c(Cl)c(F)c1C(=O)Nc1cnc[n+]([O-])c1
InChIInChI=1S/C19H10ClF6N3O4/c1-32-12-3-10(21)11(22)4-13(12)33-14-2-9(19(24,25)26)16(20)17(23)15(14)18(30)28-8-5-27-7-29(31)6-8/h2-7H,1H3,(H,28,30)/i1D3
InChIKeyHAMPPHSZUJMSQT-FIBGUPNXSA-N
XLogP4.86
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 54.86
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'}

Analyze 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide (CID 175967633) is 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide is [2H]C([2H])([2H])Oc1cc(F)c(F)cc1Oc1cc(C(F)(F)F)c(Cl)c(F)c1C(=O)Nc1cnc[n+]([O-])c1.
What is the InChIKey of 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HAMPPHSZUJMSQT-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H10ClF6N3O4/c1-32-12-3-10(21)11(22)4-13(12)33-14-2-9(19(24,25)26)16(20)17(23)15(14)18(30)28-8-5-27-7-29(31)6-8/h2-7H,1H3,(H,28,30)/i1D3.
What are the key properties of 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide?
3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 496.77 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4,5-difluoro-2-(trideuteriomethoxy)phenoxy]-2-fluoro-N-(1-oxidopyrimidin-1-ium-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 175967633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).