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

C28H22F5N3O4S — CID 159072970

IUPAC(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1.[O-]OOSc1ccccc1
InChIInChI=1S/C22H16F5N3O.C6H6O3S/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;7-8-9-10-6-4-2-1-3-5-6/h2-11,28H,12H2,1H3;1-5,7H
InChIKeyJZWYKEXMWYWKCQ-UHFFFAOYSA-N
MW591.56 g/mol
LogP5.64
Rot. Bonds8

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

(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene (PubChem CID 159072970) has the molecular formula C28H22F5N3O4S and a molecular weight of 591.56 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene
PubChem CID159072970
Molecular FormulaC28H22F5N3O4S
Molecular Weight591.56 g/mol
Exact Mass591.13
IUPAC Name(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1.[O-]OOSc1ccccc1
InChIInChI=1S/C22H16F5N3O.C6H6O3S/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;7-8-9-10-6-4-2-1-3-5-6/h2-11,28H,12H2,1H3;1-5,7H
InChIKeyJZWYKEXMWYWKCQ-UHFFFAOYSA-N
XLogP5.64
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene 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
CID 59296701
3-methoxy-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 11619091
3-(4-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-one
CID 3970898
3-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]benzamide
CID 24850023
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-3-methylsulfanylbenzamide
CID 58993841
1-(5-bromo-2-pyridinyl)-5-methoxy-2-(trifluoromethyl)benzimidazole;ethane
CID 143549911
2-methoxy-6-oxidoperoxysulfanylnaphthalene
CID 22082268
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
6-chloro-1-phenyl-2-(trifluoromethyl)benzimidazole
CID 83450606
2,3-difluoro-N-[4-[5-(hydroxymethyl)-6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 59004203

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene?
The IUPAC name of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene (CID 159072970) is (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene.
What is the SMILES notation for (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene?
The canonical SMILES for (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc([NH2+]Cc2c(F)cccc2F)cc1.[O-]OOSc1ccccc1.
What is the InChIKey of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene?
The InChIKey is JZWYKEXMWYWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O.C6H6O3S/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;7-8-9-10-6-4-2-1-3-5-6/h2-11,28H,12H2,1H3;1-5,7H.
What are the key properties of (2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene?
(2,6-difluorophenyl)methyl-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]azanium;oxidoperoxysulfanylbenzene has a molecular weight of 591.56 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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;oxidoperoxysulfanylbenzene is sourced from PubChem (CID 159072970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).