methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid

C32H31F3N2O4 — CID 44533765

IUPACmethyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCNCc1ccc(-c2cccc(CNCc3ccc(-c4ccccc4)cc3)c2)c(C(=O)OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N2O2.C2HF3O2/c1-31-19-24-13-16-28(29(18-24)30(33)34-2)27-10-6-7-23(17-27)21-32-20-22-11-14-26(15-12-22)25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-18,31-32H,19-21H2,1-2H3;(H,6,7)
InChIKeyRDTOJGDOGBWVMR-UHFFFAOYSA-N
MW564.60 g/mol
LogP6.45
Rot. Bonds9

About methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid

methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44533765) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44533765
Molecular FormulaC32H31F3N2O4
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Namemethyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCNCc1ccc(-c2cccc(CNCc3ccc(-c4ccccc4)cc3)c2)c(C(=O)OC)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30N2O2.C2HF3O2/c1-31-19-24-13-16-28(29(18-24)30(33)34-2)27-10-6-7-23(17-27)21-32-20-22-11-14-26(15-12-22)25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-18,31-32H,19-21H2,1-2H3;(H,6,7)
InChIKeyRDTOJGDOGBWVMR-UHFFFAOYSA-N
XLogP6.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid (CID 44533765) is methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid is CNCc1ccc(-c2cccc(CNCc3ccc(-c4ccccc4)cc3)c2)c(C(=O)OC)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is RDTOJGDOGBWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2.C2HF3O2/c1-31-19-24-13-16-28(29(18-24)30(33)34-2)27-10-6-7-23(17-27)21-32-20-22-11-14-26(15-12-22)25-8-4-3-5-9-25;3-2(4,5)1(6)7/h3-18,31-32H,19-21H2,1-2H3;(H,6,7).
What are the key properties of methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 564.60 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylaminomethyl)-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).