(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide

C17H22FN3O4 — CID 124943012

IUPAC(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1C(C)=O
InChIInChI=1S/C17H22FN3O4/c1-12(22)21-8-7-20(11-15(21)17(24)19-2)16(23)6-9-25-14-5-3-4-13(18)10-14/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,24)/t15-/m1/s1
InChIKeyAZMDYWNHJRIDRI-OAHLLOKOSA-N
MW351.38 g/mol
LogP0.40
Rot. Bonds5

About (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide

(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide (PubChem CID 124943012) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide
PubChem CID124943012
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1C(C)=O
InChIInChI=1S/C17H22FN3O4/c1-12(22)21-8-7-20(11-15(21)17(24)19-2)16(23)6-9-25-14-5-3-4-13(18)10-14/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,24)/t15-/m1/s1
InChIKeyAZMDYWNHJRIDRI-OAHLLOKOSA-N
XLogP0.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916919
3-(3-fluorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93041279
3-(3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 60739345
4-(3-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119563084
1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-(3-fluorophenoxy)propan-1-one
CID 95163577
(2R,4R)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000573
(2S)-1-[3-(3-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153262
(2S,4S)-1-[3-(3-fluorophenoxy)propanoyl]-4-methylpiperidine-2-carboxamide
CID 99787900
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-3-(3-fluorophenoxy)propan-1-one
CID 95293526
(2R)-1-acetyl-N-methyl-4-[3-(2-methylimidazol-1-yl)propanoyl]piperazine-2-carboxamide
CID 124977893
3-(3-fluorophenoxy)-1-[(2S)-2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]propan-1-one
CID 92573009

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide (CID 124943012) is (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1C(C)=O.
What is the InChIKey of (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is AZMDYWNHJRIDRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-12(22)21-8-7-20(11-15(21)17(24)19-2)16(23)6-9-25-14-5-3-4-13(18)10-14/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,24)/t15-/m1/s1.
What are the key properties of (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide?
(2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-4-[3-(3-fluorophenoxy)propanoyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 124943012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).