[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

C30H27F3N4O2 — CID 44524695

IUPAC[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4.C2HF3O2/c29-17-20-8-10-21(11-9-20)18-30-19-22-4-3-5-25(16-22)23-12-14-24(15-13-23)28-31-26-6-1-2-7-27(26)32-28;3-2(4,5)1(6)7/h1-16,30H,17-19,29H2,(H,31,32);(H,6,7)
InChIKeyGDVJGVBHPSTZKN-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.28
Rot. Bonds7

About [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid

[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524695) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524695
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4.C2HF3O2/c29-17-20-8-10-21(11-9-20)18-30-19-22-4-3-5-25(16-22)23-12-14-24(15-13-23)28-31-26-6-1-2-7-27(26)32-28;3-2(4,5)1(6)7/h1-16,30H,17-19,29H2,(H,31,32);(H,6,7)
InChIKeyGDVJGVBHPSTZKN-UHFFFAOYSA-N
XLogP6.28
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524695) is [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is NCc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is GDVJGVBHPSTZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4.C2HF3O2/c29-17-20-8-10-21(11-9-20)18-30-19-22-4-3-5-25(16-22)23-12-14-24(15-13-23)28-31-26-6-1-2-7-27(26)32-28;3-2(4,5)1(6)7/h1-16,30H,17-19,29H2,(H,31,32);(H,6,7).
What are the key properties of [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid?
[4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 532.57 g/mol, XLogP of 6.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).