N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C28H32F3N3O4 — CID 44536295

IUPACN-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3ccccc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2.C2HF3O2/c1-3-15-27-18-22-11-14-25(28-19-22)23-12-9-21(10-13-23)20-29(16-17-31-2)26(30)24-7-5-4-6-8-24;3-2(4,5)1(6)7/h4-14,19,27H,3,15-18,20H2,1-2H3;(H,6,7)
InChIKeyDKINYURKOGCVFI-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.17
Rot. Bonds11

About N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536295) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536295
Molecular FormulaC28H32F3N3O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC NameN-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3ccccc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O2.C2HF3O2/c1-3-15-27-18-22-11-14-25(28-19-22)23-12-9-21(10-13-23)20-29(16-17-31-2)26(30)24-7-5-4-6-8-24;3-2(4,5)1(6)7/h4-14,19,27H,3,15-18,20H2,1-2H3;(H,6,7)
InChIKeyDKINYURKOGCVFI-UHFFFAOYSA-N
XLogP5.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536295) is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3ccccc3)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DKINYURKOGCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C2HF3O2/c1-3-15-27-18-22-11-14-25(28-19-22)23-12-9-21(10-13-23)20-29(16-17-31-2)26(30)24-7-5-4-6-8-24;3-2(4,5)1(6)7/h4-14,19,27H,3,15-18,20H2,1-2H3;(H,6,7).
What are the key properties of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).