N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide

C28H31FN4O4 — CID 11504358

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11504358) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 11504358
• Molecular Formula: C28H31FN4O4
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccncc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H31FN4O4/c1-19(34)32-25(15-22-13-23(29)16-24(14-22)37-18-21-7-9-30-10-8-21)27(35)26-28(36)33(12-11-31-26)17-20-5-3-2-4-6-20/h2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34)/t25-,26-,27-/m0/s1
• InChIKey: VMMPXTHKVAMIPF-QKDODKLFSA-N
• XLogP: 2.21
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?

The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11504358) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?

The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCc2ccncc2)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?

The InChIKey is VMMPXTHKVAMIPF-QKDODKLFSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-19(34)32-25(15-22-13-23(29)16-24(14-22)37-18-21-7-9-30-10-8-21)27(35)26-28(36)33(12-11-31-26)17-20-5-3-2-4-6-20/h2-10,13-14,16,25-27,31,35H,11-12,15,17-18H2,1H3,(H,32,34)/t25-,26-,27-/m0/s1.

What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide?

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 506.58 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-4-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11504358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).