N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide

C22H20BrF2N2O3+ — CID 126958323

IUPACN-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
SMILESBr.O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H18F2N2O3.BrH/c23-22(24)29-19-8-6-17(7-9-19)20(27)15-26-12-10-18(11-13-26)21(28)25-14-16-4-2-1-3-5-16;/h1-13,22H,14-15H2;1H/p+1
InChIKeyQVXJYWZYIJTEHE-UHFFFAOYSA-O
MW478.31 g/mol
LogP3.97
Rot. Bonds8

About N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide

N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide (PubChem CID 126958323) has the molecular formula C22H20BrF2N2O3+ and a molecular weight of 478.31 g/mol. Its IUPAC name is N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
PubChem CID126958323
Molecular FormulaC22H20BrF2N2O3+
Molecular Weight478.31 g/mol
Exact Mass477.06
IUPAC NameN-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
SMILESBr.O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H18F2N2O3.BrH/c23-22(24)29-19-8-6-17(7-9-19)20(27)15-26-12-10-18(11-13-26)21(28)25-14-16-4-2-1-3-5-16;/h1-13,22H,14-15H2;1H/p+1
InChIKeyQVXJYWZYIJTEHE-UHFFFAOYSA-O
XLogP3.97
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(difluoromethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 24644344
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
CID 146051594
4-(difluoromethoxy)-N-[(2-fluorophenyl)methyl]benzamide
CID 40650902
benzyl 2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 30581064
methyl 2-[4-(benzylcarbamoyl)phenoxy]propanoate
CID 2792535
N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
CID 4233373
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(difluoromethoxy)benzamide
CID 27331273
1-N-benzyl-4-N-(4-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109046741
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzamide
CID 42006664
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
CID 171114767

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide?
The IUPAC name of N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide (CID 126958323) is N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide.
What is the SMILES notation for N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide?
The canonical SMILES for N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide is Br.O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide?
The InChIKey is QVXJYWZYIJTEHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F2N2O3.BrH/c23-22(24)29-19-8-6-17(7-9-19)20(27)15-26-12-10-18(11-13-26)21(28)25-14-16-4-2-1-3-5-16;/h1-13,22H,14-15H2;1H/p+1.
What are the key properties of N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide?
N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide has a molecular weight of 478.31 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide is sourced from PubChem (CID 126958323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).