4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride

C23H20ClF4N3O3S — CID 15945086

IUPAC4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1.[Cl-]
InChIInChI=1S/C23H19F4N3O3S.ClH/c24-22(25)33-18-7-3-16(4-8-18)21(32)28-12-15-2-1-11-30(13-15)14-20(31)29-17-5-9-19(10-6-17)34-23(26)27;/h1-11,13,22-23H,12,14H2,(H-,28,29,31,32);1H
InChIKeyQQYVQMAMAWMDBM-UHFFFAOYSA-N
MW529.94 g/mol
LogP1.46
Rot. Bonds10

About 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride

4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride (PubChem CID 15945086) has the molecular formula C23H20ClF4N3O3S and a molecular weight of 529.94 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
PubChem CID15945086
Molecular FormulaC23H20ClF4N3O3S
Molecular Weight529.94 g/mol
Exact Mass529.09
IUPAC Name4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1.[Cl-]
InChIInChI=1S/C23H19F4N3O3S.ClH/c24-22(25)33-18-7-3-16(4-8-18)21(32)28-12-15-2-1-11-30(13-15)14-20(31)29-17-5-9-19(10-6-17)34-23(26)27;/h1-11,13,22-23H,12,14H2,(H-,28,29,31,32);1H
InChIKeyQQYVQMAMAWMDBM-UHFFFAOYSA-N
XLogP1.46
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The IUPAC name of 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride (CID 15945086) is 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride.
What is the SMILES notation for 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The canonical SMILES for 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride is O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(SC(F)F)cc1.[Cl-].
What is the InChIKey of 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The InChIKey is QQYVQMAMAWMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3S.ClH/c24-22(25)33-18-7-3-16(4-8-18)21(32)28-12-15-2-1-11-30(13-15)14-20(31)29-17-5-9-19(10-6-17)34-23(26)27;/h1-11,13,22-23H,12,14H2,(H-,28,29,31,32);1H.
What are the key properties of 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride has a molecular weight of 529.94 g/mol, XLogP of 1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[[1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride is sourced from PubChem (CID 15945086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).