(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium

C22H17F5N3O+ — CID 59296701

IUPAC(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1
InChIInChI=1S/C22H16F5N3O/c1-31-15-9-10-20-19(11-15)29-21(22(25,26)27)30(20)14-7-5-13(6-8-14)28-12-16-17(23)3-2-4-18(16)24/h2-11,28H,12H2,1H3/p+1
InChIKeyNYZSHNWJMOVYHJ-UHFFFAOYSA-O
MW434.39 g/mol
LogP4.73
Rot. Bonds5

About (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium

(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium (PubChem CID 59296701) has the molecular formula C22H17F5N3O+ and a molecular weight of 434.39 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium
PubChem CID59296701
Molecular FormulaC22H17F5N3O+
Molecular Weight434.39 g/mol
Exact Mass434.13
IUPAC Name(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1
InChIInChI=1S/C22H16F5N3O/c1-31-15-9-10-20-19(11-15)29-21(22(25,26)27)30(20)14-7-5-13(6-8-14)28-12-16-17(23)3-2-4-18(16)24/h2-11,28H,12H2,1H3/p+1
InChIKeyNYZSHNWJMOVYHJ-UHFFFAOYSA-O
XLogP4.73
TPSA43.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium 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

(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene
CID 159072970
3-methoxy-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 11619091
3-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]benzamide
CID 24850023
1-(5-bromo-2-pyridinyl)-5-methoxy-2-(trifluoromethyl)benzimidazole;ethane
CID 143549911
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
2-(1,1,2,2,3,3,3-heptafluoropropyl)-6-methoxy-1-(4-methoxyphenyl)benzimidazole
CID 10740892
1-(4-ethoxyphenyl)-6-fluoro-2-(trifluoromethyl)benzimidazole
CID 164670438
N-[(4-chloro-2-fluorophenyl)methyl]-5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2,3,6-trifluorophenyl)methyl]pyrazin-2-amine
CID 159009226
2,3-difluoro-N-[4-[5-(hydroxymethyl)-6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 59004203
2,4,5-trifluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]benzamide
CID 58993848
4-(5-methoxy-2-methylbenzimidazol-1-yl)benzaldehyde
CID 155923756
2-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium?
The IUPAC name of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium (CID 59296701) is (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium.
What is the SMILES notation for (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium?
The canonical SMILES for (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1.
What is the InChIKey of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium?
The InChIKey is NYZSHNWJMOVYHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16F5N3O/c1-31-15-9-10-20-19(11-15)29-21(22(25,26)27)30(20)14-7-5-13(6-8-14)28-12-16-17(23)3-2-4-18(16)24/h2-11,28H,12H2,1H3/p+1.
What are the key properties of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium?
(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium has a molecular weight of 434.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium is sourced from PubChem (CID 59296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).