2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)

C24H20F6N4O4 — CID 117074492

IUPAC2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(Cc1ccccc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4.2C2HF3O2/c21-17(12-14-4-2-1-3-5-14)20-23-18-7-6-16(13-19(18)24-20)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h1-11,13,17H,12,21H2,(H,23,24);2*(H,6,7)
InChIKeyRPOQTQCFUYVIRB-UHFFFAOYSA-N
MW542.44 g/mol
LogP5.13
Rot. Bonds4

About 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)

2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074492) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074492
Molecular FormulaC24H20F6N4O4
Molecular Weight542.44 g/mol
Exact Mass542.14
IUPAC Name2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(Cc1ccccc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4.2C2HF3O2/c21-17(12-14-4-2-1-3-5-14)20-23-18-7-6-16(13-19(18)24-20)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h1-11,13,17H,12,21H2,(H,23,24);2*(H,6,7)
InChIKeyRPOQTQCFUYVIRB-UHFFFAOYSA-N
XLogP5.13
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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3-ethyl-1-[6-methyl-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
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2-(pyridin-2-ylmethyl)-1H-benzimidazole-6-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074492) is 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is NC(Cc1ccccc1)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPOQTQCFUYVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4.2C2HF3O2/c21-17(12-14-4-2-1-3-5-14)20-23-18-7-6-16(13-19(18)24-20)15-8-10-22-11-9-15;2*3-2(4,5)1(6)7/h1-11,13,17H,12,21H2,(H,23,24);2*(H,6,7).
What are the key properties of 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).