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

C31H26F3N3O4 — CID 44524208

IUPACmethyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N3O2.C2HF3O2/c1-34-29(33)25-9-4-6-21(16-25)19-30-18-20-12-14-22(15-13-20)23-7-5-8-24(17-23)28-31-26-10-2-3-11-27(26)32-28;3-2(4,5)1(6)7/h2-17,30H,18-19H2,1H3,(H,31,32);(H,6,7)
InChIKeyABCJTDMNTOATNZ-UHFFFAOYSA-N
MW561.56 g/mol
LogP6.61
Rot. Bonds7

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

methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524208) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44524208
Molecular FormulaC31H26F3N3O4
Molecular Weight561.56 g/mol
Exact Mass561.19
IUPAC Namemethyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25N3O2.C2HF3O2/c1-34-29(33)25-9-4-6-21(16-25)19-30-18-20-12-14-22(15-13-20)23-7-5-8-24(17-23)28-31-26-10-2-3-11-27(26)32-28;3-2(4,5)1(6)7/h2-17,30H,18-19H2,1H3,(H,31,32);(H,6,7)
InChIKeyABCJTDMNTOATNZ-UHFFFAOYSA-N
XLogP6.61
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524208) is methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is ABCJTDMNTOATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2.C2HF3O2/c1-34-29(33)25-9-4-6-21(16-25)19-30-18-20-12-14-22(15-13-20)23-7-5-8-24(17-23)28-31-26-10-2-3-11-27(26)32-28;3-2(4,5)1(6)7/h2-17,30H,18-19H2,1H3,(H,31,32);(H,6,7).
What are the key properties of methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 561.56 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).