3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C26H29FN4O2 — CID 22052465

IUPAC3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESNc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C26H29FN4O2/c27-24-6-3-21(17-25(24)33-16-11-19-1-4-22(28)5-2-19)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18,28H2,(H,30,32)
InChIKeyUSYBQIBCQASYJA-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.07
Rot. Bonds8

About 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 22052465) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID22052465
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESNc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C26H29FN4O2/c27-24-6-3-21(17-25(24)33-16-11-19-1-4-22(28)5-2-19)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18,28H2,(H,30,32)
InChIKeyUSYBQIBCQASYJA-UHFFFAOYSA-N
XLogP4.07
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide 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 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 22052465) is 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is USYBQIBCQASYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c27-24-6-3-21(17-25(24)33-16-11-19-1-4-22(28)5-2-19)26(32)30-18-20-9-14-31(15-10-20)23-7-12-29-13-8-23/h1-8,12-13,17,20H,9-11,14-16,18,28H2,(H,30,32).
What are the key properties of 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 448.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 22052465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).