1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C23H19FN6O2 — CID 123970348

IUPAC1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1cc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C23H19FN6O2/c1-25-21-14-18(4-7-20(21)24)8-9-23(32)10-12-29(13-11-23)22(31)15-17-2-5-19(6-3-17)30-16-26-27-28-30/h2-7,14,16,32H,10-13,15H2
InChIKeyHEJHCFNYQVTAAD-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 123970348) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID123970348
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1cc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F
InChIInChI=1S/C23H19FN6O2/c1-25-21-14-18(4-7-20(21)24)8-9-23(32)10-12-29(13-11-23)22(31)15-17-2-5-19(6-3-17)30-16-26-27-28-30/h2-7,14,16,32H,10-13,15H2
InChIKeyHEJHCFNYQVTAAD-UHFFFAOYSA-N
XLogP2.30
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 123970348) is 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is [C-]#[N+]c1cc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc1F.
What is the InChIKey of 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is HEJHCFNYQVTAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-25-21-14-18(4-7-20(21)24)8-9-23(32)10-12-29(13-11-23)22(31)15-17-2-5-19(6-3-17)30-16-26-27-28-30/h2-7,14,16,32H,10-13,15H2.
What are the key properties of 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 430.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 123970348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).