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

C22H19Cl2F2N3O3 — CID 15945115

IUPACN-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl.[Cl-]
InChIInChI=1S/C22H18ClF2N3O3.ClH/c23-18-5-1-2-6-19(18)27-20(29)14-28-11-3-4-15(13-28)12-26-21(30)16-7-9-17(10-8-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H
InChIKeyGUICBRGNKQSQNT-UHFFFAOYSA-N
MW482.31 g/mol
LogP0.80
Rot. Bonds8

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

N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride (PubChem CID 15945115) has the molecular formula C22H19Cl2F2N3O3 and a molecular weight of 482.31 g/mol. Its IUPAC name is N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride.

Molecular Properties

Compound NameN-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
PubChem CID15945115
Molecular FormulaC22H19Cl2F2N3O3
Molecular Weight482.31 g/mol
Exact Mass481.08
IUPAC NameN-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl.[Cl-]
InChIInChI=1S/C22H18ClF2N3O3.ClH/c23-18-5-1-2-6-19(18)27-20(29)14-28-11-3-4-15(13-28)12-26-21(30)16-7-9-17(10-8-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H
InChIKeyGUICBRGNKQSQNT-UHFFFAOYSA-N
XLogP0.80
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The IUPAC name of N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride (CID 15945115) is N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride.
What is the SMILES notation for N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The canonical SMILES for N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride is O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccccc1Cl.[Cl-].
What is the InChIKey of N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
The InChIKey is GUICBRGNKQSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3.ClH/c23-18-5-1-2-6-19(18)27-20(29)14-28-11-3-4-15(13-28)12-26-21(30)16-7-9-17(10-8-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H.
What are the key properties of N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride?
N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride has a molecular weight of 482.31 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-chloroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]-4-(difluoromethoxy)benzamide chloride is sourced from PubChem (CID 15945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).