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

C28H38FN3O4 — CID 11504265

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide
SMILESCCCCCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C28H38FN3O4/c1-3-4-5-9-14-36-24-16-22(15-23(29)18-24)17-25(31-20(2)33)27(34)26-28(35)32(13-12-30-26)19-21-10-7-6-8-11-21/h6-8,10-11,15-16,18,25-27,30,34H,3-5,9,12-14,17,19H2,1-2H3,(H,31,33)/t25-,26-,27-/m0/s1
InChIKeyOMCXKSXRGRUZAI-QKDODKLFSA-N
MW499.63 g/mol
LogP3.19
Rot. Bonds13

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide (PubChem CID 11504265) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide
PubChem CID11504265
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide
SMILESCCCCCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C28H38FN3O4/c1-3-4-5-9-14-36-24-16-22(15-23(29)18-24)17-25(31-20(2)33)27(34)26-28(35)32(13-12-30-26)19-21-10-7-6-8-11-21/h6-8,10-11,15-16,18,25-27,30,34H,3-5,9,12-14,17,19H2,1-2H3,(H,31,33)/t25-,26-,27-/m0/s1
InChIKeyOMCXKSXRGRUZAI-QKDODKLFSA-N
XLogP3.19
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide 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-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide (CID 11504265) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-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-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide is CCCCCCOc1cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is OMCXKSXRGRUZAI-QKDODKLFSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-3-4-5-9-14-36-24-16-22(15-23(29)18-24)17-25(31-20(2)33)27(34)26-28(35)32(13-12-30-26)19-21-10-7-6-8-11-21/h6-8,10-11,15-16,18,25-27,30,34H,3-5,9,12-14,17,19H2,1-2H3,(H,31,33)/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-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3-fluoro-5-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 499.63 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 5 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-hexoxyphenyl)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11504265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).