6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

C26H22F3N5O2S — CID 10436869

IUPAC6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccccc4C(F)(F)F)[nH]c3-c3ccccc3)cc21
InChIInChI=1S/C26H22F3N5O2S/c1-15(2)37(35,36)34-21-14-17(12-13-20(21)31-25(34)30)23-22(16-8-4-3-5-9-16)32-24(33-23)18-10-6-7-11-19(18)26(27,28)29/h3-15H,1-2H3,(H2,30,31)(H,32,33)
InChIKeyPZIQORVTXWOXED-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.95
Rot. Bonds5

About 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (PubChem CID 10436869) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
PubChem CID10436869
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccccc4C(F)(F)F)[nH]c3-c3ccccc3)cc21
InChIInChI=1S/C26H22F3N5O2S/c1-15(2)37(35,36)34-21-14-17(12-13-20(21)31-25(34)30)23-22(16-8-4-3-5-9-16)32-24(33-23)18-10-6-7-11-19(18)26(27,28)29/h3-15H,1-2H3,(H2,30,31)(H,32,33)
InChIKeyPZIQORVTXWOXED-UHFFFAOYSA-N
XLogP5.95
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The IUPAC name of 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (CID 10436869) is 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4ccccc4C(F)(F)F)[nH]c3-c3ccccc3)cc21.
What is the InChIKey of 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The InChIKey is PZIQORVTXWOXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-15(2)37(35,36)34-21-14-17(12-13-20(21)31-25(34)30)23-22(16-8-4-3-5-9-16)32-24(33-23)18-10-6-7-11-19(18)26(27,28)29/h3-15H,1-2H3,(H2,30,31)(H,32,33).
What are the key properties of 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine has a molecular weight of 525.56 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 10436869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).