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

C30H26F3N3O3 — CID 44524523

IUPACN-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O.C2HF3O2/c1-32-25-15-9-20(10-16-25)18-29-19-21-5-4-6-24(17-21)22-11-13-23(14-12-22)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyZKSYBPJHXWAVDE-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.83
Rot. Bonds7

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

N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524523) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524523
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC NameN-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H25N3O.C2HF3O2/c1-32-25-15-9-20(10-16-25)18-29-19-21-5-4-6-24(17-21)22-11-13-23(14-12-22)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyZKSYBPJHXWAVDE-UHFFFAOYSA-N
XLogP6.83
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid (CID 44524523) is N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is COc1ccc(CNCc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKSYBPJHXWAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O.C2HF3O2/c1-32-25-15-9-20(10-16-25)18-29-19-21-5-4-6-24(17-21)22-11-13-23(14-12-22)28-30-26-7-2-3-8-27(26)31-28;3-2(4,5)1(6)7/h2-17,29H,18-19H2,1H3,(H,30,31);(H,6,7).
What are the key properties of N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid?
N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 533.55 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).