[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone

C21H24FN3O — CID 169418834

IUPAC[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
SMILESC[C@@H]1[C@@H](C)N(C(=O)c2ccccn2)CCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O/c1-16-17(2)25(21(26)20-7-3-4-12-23-20)15-14-24(16)13-5-6-18-8-10-19(22)11-9-18/h3-12,16-17H,13-15H2,1-2H3/b6-5+/t16-,17-/m1/s1
InChIKeyDBTNGGPDQXTBME-SDKBWNRFSA-N
MW353.44 g/mol
LogP3.47
Rot. Bonds4

About [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone

[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 169418834) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID169418834
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone
SMILESC[C@@H]1[C@@H](C)N(C(=O)c2ccccn2)CCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O/c1-16-17(2)25(21(26)20-7-3-4-12-23-20)15-14-24(16)13-5-6-18-8-10-19(22)11-9-18/h3-12,16-17H,13-15H2,1-2H3/b6-5+/t16-,17-/m1/s1
InChIKeyDBTNGGPDQXTBME-SDKBWNRFSA-N
XLogP3.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone (CID 169418834) is [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone is C[C@@H]1[C@@H](C)N(C(=O)c2ccccn2)CCN1C/C=C/c1ccc(F)cc1.
What is the InChIKey of [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is DBTNGGPDQXTBME-SDKBWNRFSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-16-17(2)25(21(26)20-7-3-4-12-23-20)15-14-24(16)13-5-6-18-8-10-19(22)11-9-18/h3-12,16-17H,13-15H2,1-2H3/b6-5+/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone?
[(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 353.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-2,3-dimethylpiperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 169418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).