7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole

C33H20F6IN5 — CID 159280490

IUPAC7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1cc(-c2cccnc2)c2c(c1)ncn2-c1ccccc1.FC(F)(F)c1cc(I)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C19H12F3N3.C14H8F3IN2/c20-19(21,22)14-9-16(13-5-4-8-23-11-13)18-17(10-14)24-12-25(18)15-6-2-1-3-7-15;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-12H;1-8H
InChIKeyKYVTYPRPZOGJED-UHFFFAOYSA-N
MW727.45 g/mol
LogP9.76
Rot. Bonds3

About 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole

7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole (PubChem CID 159280490) has the molecular formula C33H20F6IN5 and a molecular weight of 727.45 g/mol. Its IUPAC name is 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole
PubChem CID159280490
Molecular FormulaC33H20F6IN5
Molecular Weight727.45 g/mol
Exact Mass727.07
IUPAC Name7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1cc(-c2cccnc2)c2c(c1)ncn2-c1ccccc1.FC(F)(F)c1cc(I)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C19H12F3N3.C14H8F3IN2/c20-19(21,22)14-9-16(13-5-4-8-23-11-13)18-17(10-14)24-12-25(18)15-6-2-1-3-7-15;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-12H;1-8H
InChIKeyKYVTYPRPZOGJED-UHFFFAOYSA-N
XLogP9.76
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.45
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-phenyl-6-(trifluoromethyl)benzimidazol-4-yl]aniline
CID 11462328
7-[3-(1-methoxyethyl)phenyl]-1-phenyl-5-(trifluoromethyl)benzimidazole
CID 11338440
7-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1-phenyl-5-(trifluoromethyl)benzimidazole
CID 11178001
3-phenyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 67191628
7-iodo-1-phenylbenzimidazole-5-carbonitrile
CID 67485627
7-iodo-1-phenylbenzimidazole
CID 155257204
3-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridine
CID 46316443
3-[3,5-bis(trifluoromethyl)phenyl]pyridine
CID 46315288
9-phenyl-2-pyridin-3-ylpurine
CID 67147959
2-pyridin-3-yl-5-(trifluoromethyl)phenol
CID 46317345
3-pyridin-3-yl-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 46315397
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole (CID 159280490) is 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole is FC(F)(F)c1cc(-c2cccnc2)c2c(c1)ncn2-c1ccccc1.FC(F)(F)c1cc(I)c2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole?
The InChIKey is KYVTYPRPZOGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3.C14H8F3IN2/c20-19(21,22)14-9-16(13-5-4-8-23-11-13)18-17(10-14)24-12-25(18)15-6-2-1-3-7-15;15-14(16,17)9-6-11(18)13-12(7-9)19-8-20(13)10-4-2-1-3-5-10/h1-12H;1-8H.
What are the key properties of 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole?
7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole has a molecular weight of 727.45 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1-phenyl-5-(trifluoromethyl)benzimidazole;1-phenyl-7-pyridin-3-yl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 159280490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).