2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

C30H24F6N4O2 — CID 44524759

IUPAC2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23F3N4.C2HF3O2/c29-28(30,31)24-7-8-25-26(17-24)35-27(34-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-33-14-11-19-9-12-32-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,33H,11,14,18H2,(H,34,35);(H,6,7)
InChIKeyFOGXXCCCPLZSJH-UHFFFAOYSA-N
MW586.54 g/mol
LogP7.28
Rot. Bonds7

About 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid

2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524759) has the molecular formula C30H24F6N4O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID44524759
Molecular FormulaC30H24F6N4O2
Molecular Weight586.54 g/mol
Exact Mass586.18
IUPAC Name2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23F3N4.C2HF3O2/c29-28(30,31)24-7-8-25-26(17-24)35-27(34-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-33-14-11-19-9-12-32-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,33H,11,14,18H2,(H,34,35);(H,6,7)
InChIKeyFOGXXCCCPLZSJH-UHFFFAOYSA-N
XLogP7.28
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid (CID 44524759) is 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CNCCc5ccncc5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FOGXXCCCPLZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4.C2HF3O2/c29-28(30,31)24-7-8-25-26(17-24)35-27(34-25)23-6-2-5-22(16-23)21-4-1-3-20(15-21)18-33-14-11-19-9-12-32-13-10-19;3-2(4,5)1(6)7/h1-10,12-13,15-17,33H,11,14,18H2,(H,34,35);(H,6,7).
What are the key properties of 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid?
2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 586.54 g/mol, XLogP of 7.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-N-[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).