1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone

C20H24FN3O2 — CID 67030308

IUPAC1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(CO)cc3F)nc2)CC1
InChIInChI=1S/C20H24FN3O2/c1-15(26)23-8-10-24(11-9-23)19-7-6-18(22-13-19)5-4-17-3-2-16(14-25)12-20(17)21/h2-3,6-7,12-13,25H,4-5,8-11,14H2,1H3
InChIKeyCFKXGVXSXKQCHE-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 67030308) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID67030308
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(CO)cc3F)nc2)CC1
InChIInChI=1S/C20H24FN3O2/c1-15(26)23-8-10-24(11-9-23)19-7-6-18(22-13-19)5-4-17-3-2-16(14-25)12-20(17)21/h2-3,6-7,12-13,25H,4-5,8-11,14H2,1H3
InChIKeyCFKXGVXSXKQCHE-UHFFFAOYSA-N
XLogP2.17
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone (CID 67030308) is 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CCc3ccc(CO)cc3F)nc2)CC1.
What is the InChIKey of 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is CFKXGVXSXKQCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-15(26)23-8-10-24(11-9-23)19-7-6-18(22-13-19)5-4-17-3-2-16(14-25)12-20(17)21/h2-3,6-7,12-13,25H,4-5,8-11,14H2,1H3.
What are the key properties of 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67030308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).