(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide

C17H24FN3O3 — CID 124987971

IUPAC(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCN1C
InChIInChI=1S/C17H24FN3O3/c1-19(2)17(23)14-12-21(10-9-20(14)3)16(22)8-11-24-15-7-5-4-6-13(15)18/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyOJWHOTVYAZRNKJ-AWEZNQCLSA-N
MW337.40 g/mol
LogP0.83
Rot. Bonds5

About (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide

(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide (PubChem CID 124987971) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
PubChem CID124987971
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCN1C
InChIInChI=1S/C17H24FN3O3/c1-19(2)17(23)14-12-21(10-9-20(14)3)16(22)8-11-24-15-7-5-4-6-13(15)18/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyOJWHOTVYAZRNKJ-AWEZNQCLSA-N
XLogP0.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N,N,1-trimethyl-4-(3-phenylpropanoyl)piperazine-2-carboxamide
CID 124992020
3-(2-fluorophenoxy)-1-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 129482755
1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63031287
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
3-(2-fluorophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43403252
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119636094
3-(2-fluorophenoxy)-1-[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124957103
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-3-(2-fluorophenoxy)propan-1-one
CID 124989348
3-(2-fluorophenoxy)-1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 124985901
3-(2-fluorophenoxy)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108325
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide (CID 124987971) is (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide is CN(C)C(=O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCN1C.
What is the InChIKey of (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
The InChIKey is OJWHOTVYAZRNKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-19(2)17(23)14-12-21(10-9-20(14)3)16(22)8-11-24-15-7-5-4-6-13(15)18/h4-7,14H,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide?
(2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2-fluorophenoxy)propanoyl]-N,N,1-trimethylpiperazine-2-carboxamide is sourced from PubChem (CID 124987971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).