N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide

C22H17BrF6N2O — CID 11678014

IUPACN-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
SMILESO=C(NCc1cc[n+](Cc2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C22H16F6N2O.BrH/c23-21(24,25)18-10-17(11-19(12-18)22(26,27)28)20(31)29-13-15-6-8-30(9-7-15)14-16-4-2-1-3-5-16;/h1-12H,13-14H2;1H
InChIKeyIEVJRVZEYGDFCG-UHFFFAOYSA-N
MW519.28 g/mol
LogP1.99
Rot. Bonds5

About N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide

N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide (PubChem CID 11678014) has the molecular formula C22H17BrF6N2O and a molecular weight of 519.28 g/mol. Its IUPAC name is N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide.

Molecular Properties

Compound NameN-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
PubChem CID11678014
Molecular FormulaC22H17BrF6N2O
Molecular Weight519.28 g/mol
Exact Mass518.04
IUPAC NameN-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
SMILESO=C(NCc1cc[n+](Cc2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIInChI=1S/C22H16F6N2O.BrH/c23-21(24,25)18-10-17(11-19(12-18)22(26,27)28)20(31)29-13-15-6-8-30(9-7-15)14-16-4-2-1-3-5-16;/h1-12H,13-14H2;1H
InChIKeyIEVJRVZEYGDFCG-UHFFFAOYSA-N
XLogP1.99
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 18583495
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium
CID 163299593
1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
CID 146051594
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]imidazol-1-ium chloride
CID 163299592

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide?
The IUPAC name of N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide (CID 11678014) is N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide.
What is the SMILES notation for N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide?
The canonical SMILES for N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide is O=C(NCc1cc[n+](Cc2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-].
What is the InChIKey of N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide?
The InChIKey is IEVJRVZEYGDFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O.BrH/c23-21(24,25)18-10-17(11-19(12-18)22(26,27)28)20(31)29-13-15-6-8-30(9-7-15)14-16-4-2-1-3-5-16;/h1-12H,13-14H2;1H.
What are the key properties of N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide?
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide has a molecular weight of 519.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide is sourced from PubChem (CID 11678014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).