5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C39H38F3N3O3 — CID 44533769

IUPAC5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc(CNCc2ccccc2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H37N3O.C2HF3O2/c1-40(2)37(41)36-23-31(27-38-24-28-10-5-3-6-11-28)18-21-35(36)34-15-9-12-30(22-34)26-39-25-29-16-19-33(20-17-29)32-13-7-4-8-14-32;3-2(4,5)1(6)7/h3-23,38-39H,24-27H2,1-2H3;(H,6,7)
InChIKeyLPDLMQVIRAIQCR-UHFFFAOYSA-N
MW653.75 g/mol
LogP7.94
Rot. Bonds11

About 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44533769) has the molecular formula C39H38F3N3O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44533769
Molecular FormulaC39H38F3N3O3
Molecular Weight653.75 g/mol
Exact Mass653.29
IUPAC Name5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)c1cc(CNCc2ccccc2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H37N3O.C2HF3O2/c1-40(2)37(41)36-23-31(27-38-24-28-10-5-3-6-11-28)18-21-35(36)34-15-9-12-30(22-34)26-39-25-29-16-19-33(20-17-29)32-13-7-4-8-14-32;3-2(4,5)1(6)7/h3-23,38-39H,24-27H2,1-2H3;(H,6,7)
InChIKeyLPDLMQVIRAIQCR-UHFFFAOYSA-N
XLogP7.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44533769) is 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)c1cc(CNCc2ccccc2)ccc1-c1cccc(CNCc2ccc(-c3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LPDLMQVIRAIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O.C2HF3O2/c1-40(2)37(41)36-23-31(27-38-24-28-10-5-3-6-11-28)18-21-35(36)34-15-9-12-30(22-34)26-39-25-29-16-19-33(20-17-29)32-13-7-4-8-14-32;3-2(4,5)1(6)7/h3-23,38-39H,24-27H2,1-2H3;(H,6,7).
What are the key properties of 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 653.75 g/mol, XLogP of 7.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-N,N-dimethyl-2-[3-[[(4-phenylphenyl)methylamino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).