[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol

C27H19F6N2O3+ — CID 23396021

IUPAC[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C27H19F6N2O3/c28-26(29,30)22-7-3-19(4-8-22)25(36,20-5-9-23(10-6-20)27(31,32)33)21-13-15-34(16-14-21)17-18-1-11-24(12-2-18)35(37)38/h1-16,36H,17H2/q+1
InChIKeyCJSVQKYIOWNCEU-UHFFFAOYSA-N
MW533.45 g/mol
LogP6.25
Rot. Bonds6

About [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol

[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol (PubChem CID 23396021) has the molecular formula C27H19F6N2O3+ and a molecular weight of 533.45 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
PubChem CID23396021
Molecular FormulaC27H19F6N2O3+
Molecular Weight533.45 g/mol
Exact Mass533.13
IUPAC Name[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(C[n+]2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C27H19F6N2O3/c28-26(29,30)22-7-3-19(4-8-22)25(36,20-5-9-23(10-6-20)27(31,32)33)21-13-15-34(16-14-21)17-18-1-11-24(12-2-18)35(37)38/h1-16,36H,17H2/q+1
InChIKeyCJSVQKYIOWNCEU-UHFFFAOYSA-N
XLogP6.25
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol 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

SR2211
CID 51035449
2-(4-(Ethyl(pyridin-4-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11696530
2-{4-[Butyl(pyridin-4-ylmethyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049475
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
[4-(Dimethylamino)phenyl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56682754
Diphenyl-[1-[(4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]methanol
CID 118717676
[1-[(4-Pyridin-2-ylphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452124
(1-Benzylpyridin-1-ium-4-yl)-bis(4-fluorophenyl)methanol
CID 23326075
Pyridin-4-yl-bis[4-(trifluoromethyl)phenyl]methanol
CID 23396024
(4-Methylphenyl)-pyridin-4-yl-[4-(trifluoromethyl)phenyl]methanol
CID 23592238
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891638
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891642

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol (CID 23396021) is [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol is O=[N+]([O-])c1ccc(C[n+]2ccc(C(O)(c3ccc(C(F)(F)F)cc3)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is CJSVQKYIOWNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N2O3/c28-26(29,30)22-7-3-19(4-8-22)25(36,20-5-9-23(10-6-20)27(31,32)33)21-13-15-34(16-14-21)17-18-1-11-24(12-2-18)35(37)38/h1-16,36H,17H2/q+1.
What are the key properties of [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 533.45 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 23396021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).