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

C28H31FN4O3 — CID 23646473

IUPAC3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C28H31FN4O3/c1-20(34)32-24-5-2-21(3-6-24)12-17-36-27-18-23(4-7-26(27)29)28(35)31-19-22-10-15-33(16-11-22)25-8-13-30-14-9-25/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,31,35)(H,32,34)
InChIKeyAHHUNHJRGPZSCF-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.45
Rot. Bonds9

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

3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23646473) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23646473
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIInChI=1S/C28H31FN4O3/c1-20(34)32-24-5-2-21(3-6-24)12-17-36-27-18-23(4-7-26(27)29)28(35)31-19-22-10-15-33(16-11-22)25-8-13-30-14-9-25/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,31,35)(H,32,34)
InChIKeyAHHUNHJRGPZSCF-UHFFFAOYSA-N
XLogP4.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23646473) is 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is CC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1.
What is the InChIKey of 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is AHHUNHJRGPZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-20(34)32-24-5-2-21(3-6-24)12-17-36-27-18-23(4-7-26(27)29)28(35)31-19-22-10-15-33(16-11-22)25-8-13-30-14-9-25/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 490.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetamidophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23646473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).