N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide

C29H32FN3O4 — CID 58522892

IUPACN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H32FN3O4/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)18-28(34)27(21-36-20-23-4-2-1-3-5-23)32-29(35)19-33-16-14-31-15-17-33/h1-13,27,31H,14-21H2,(H,32,35)/t27-/m0/s1
InChIKeyUFZGFXYPTWAEOW-MHZLTWQESA-N
MW505.59 g/mol
LogP3.34
Rot. Bonds12

About N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide

N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide (PubChem CID 58522892) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
PubChem CID58522892
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC NameN-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide
SMILESO=C(CN1CCNCC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H32FN3O4/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)18-28(34)27(21-36-20-23-4-2-1-3-5-23)32-29(35)19-33-16-14-31-15-17-33/h1-13,27,31H,14-21H2,(H,32,35)/t27-/m0/s1
InChIKeyUFZGFXYPTWAEOW-MHZLTWQESA-N
XLogP3.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58523123
2-(benzotriazol-1-yl)-N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]acetamide
CID 58523192
N-[4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 58523220
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-pyrazin-2-ylacetamide
CID 58523198
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
2-(1,3-benzodioxol-5-yl)-N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523067
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58523106
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009799
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide (CID 58522892) is N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide is O=C(CN1CCNCC1)N[C@@H](COCc1ccccc1)C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide?
The InChIKey is UFZGFXYPTWAEOW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32FN3O4/c30-24-8-12-26(13-9-24)37-25-10-6-22(7-11-25)18-28(34)27(21-36-20-23-4-2-1-3-5-23)32-29(35)19-33-16-14-31-15-17-33/h1-13,27,31H,14-21H2,(H,32,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide?
N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide has a molecular weight of 505.59 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(4-fluorophenoxy)phenyl]-3-oxo-1-phenylmethoxybutan-2-yl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 58522892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).