1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide

C15H13BrF3N3O2 — CID 139224700

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-]
InChIInChI=1S/C15H12F3N3O2.BrH/c16-15(17,18)12-3-1-9(2-4-12)6-21-7-10(13(19)22)5-11(8-21)14(20)23;/h1-5,7-8H,6H2,(H3-,19,20,22,23);1H
InChIKeyGTEIZDRABVSTRT-UHFFFAOYSA-N
MW404.19 g/mol
LogP-1.76
Rot. Bonds4

About 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide

1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide (PubChem CID 139224700) has the molecular formula C15H13BrF3N3O2 and a molecular weight of 404.19 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
PubChem CID139224700
Molecular FormulaC15H13BrF3N3O2
Molecular Weight404.19 g/mol
Exact Mass403.01
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-]
InChIInChI=1S/C15H12F3N3O2.BrH/c16-15(17,18)12-3-1-9(2-4-12)6-21-7-10(13(19)22)5-11(8-21)14(20)23;/h1-5,7-8H,6H2,(H3-,19,20,22,23);1H
InChIKeyGTEIZDRABVSTRT-UHFFFAOYSA-N
XLogP-1.76
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide 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

1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620
3-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 174701128
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide (CID 139224700) is 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide is NC(=O)c1cc(C(N)=O)c[n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-].
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
The InChIKey is GTEIZDRABVSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2.BrH/c16-15(17,18)12-3-1-9(2-4-12)6-21-7-10(13(19)22)5-11(8-21)14(20)23;/h1-5,7-8H,6H2,(H3-,19,20,22,23);1H.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide?
1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide has a molecular weight of 404.19 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide is sourced from PubChem (CID 139224700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).