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

C26H26F3N3O2 — CID 44524192

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3.C2HF3O2/c1-17(2)15-25-16-18-10-12-19(13-11-18)20-6-5-7-21(14-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-14,17,25H,15-16H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyXEFPSQNWBUFPAG-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.28
Rot. Bonds6

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

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524192) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44524192
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3.C2HF3O2/c1-17(2)15-25-16-18-10-12-19(13-11-18)20-6-5-7-21(14-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-14,17,25H,15-16H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyXEFPSQNWBUFPAG-UHFFFAOYSA-N
XLogP6.28
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44524192) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is CC(C)CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XEFPSQNWBUFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3.C2HF3O2/c1-17(2)15-25-16-18-10-12-19(13-11-18)20-6-5-7-21(14-20)24-26-22-8-3-4-9-23(22)27-24;3-2(4,5)1(6)7/h3-14,17,25H,15-16H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 469.51 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).