N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide

C17H21F4N3O3 — CID 86868045

IUPACN-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)CC(F)(F)F)CC1)NCCOc1cccc(F)c1
InChIInChI=1S/C17H21F4N3O3/c18-13-2-1-3-14(10-13)27-9-4-22-15(25)12-23-5-7-24(8-6-23)16(26)11-17(19,20)21/h1-3,10H,4-9,11-12H2,(H,22,25)
InChIKeyUHPJICGGZKUTAM-UHFFFAOYSA-N
MW391.37 g/mol
LogP1.42
Rot. Bonds7

About N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide

N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide (PubChem CID 86868045) has the molecular formula C17H21F4N3O3 and a molecular weight of 391.37 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
PubChem CID86868045
Molecular FormulaC17H21F4N3O3
Molecular Weight391.37 g/mol
Exact Mass391.15
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)CC(F)(F)F)CC1)NCCOc1cccc(F)c1
InChIInChI=1S/C17H21F4N3O3/c18-13-2-1-3-14(10-13)27-9-4-22-15(25)12-23-5-7-24(8-6-23)16(26)11-17(19,20)21/h1-3,10H,4-9,11-12H2,(H,22,25)
InChIKeyUHPJICGGZKUTAM-UHFFFAOYSA-N
XLogP1.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
N-cyclopropyl-2-[4-[2-(3-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 51221111
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
N-(3-fluorophenyl)-2-[4-(4-phenoxybutanoyl)piperazin-1-yl]acetamide
CID 9020203
N-[2-(3-fluorophenoxy)ethyl]-2-phenylacetamide
CID 110483020
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
N-[2-(3-fluorophenoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38336448
N-[2-(3-chlorophenoxy)ethyl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 87013909

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide (CID 86868045) is N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)CC(F)(F)F)CC1)NCCOc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide?
The InChIKey is UHPJICGGZKUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3O3/c18-13-2-1-3-14(10-13)27-9-4-22-15(25)12-23-5-7-24(8-6-23)16(26)11-17(19,20)21/h1-3,10H,4-9,11-12H2,(H,22,25).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide?
N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide has a molecular weight of 391.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 86868045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).