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

C23H18F2N6O2 — CID 123555939

IUPAC1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1F
InChIInChI=1S/C23H18F2N6O2/c1-26-22-19(24)7-4-17(21(22)25)8-9-23(33)10-12-30(13-11-23)20(32)14-16-2-5-18(6-3-16)31-15-27-28-29-31/h2-7,15,33H,10-14H2
InChIKeyHFSSMCLTTZPJRH-UHFFFAOYSA-N
MW448.43 g/mol
LogP2.44
Rot. Bonds3

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

1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 123555939) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID123555939
Molecular FormulaC23H18F2N6O2
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Name1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1F
InChIInChI=1S/C23H18F2N6O2/c1-26-22-19(24)7-4-17(21(22)25)8-9-23(33)10-12-30(13-11-23)20(32)14-16-2-5-18(6-3-16)31-15-27-28-29-31/h2-7,15,33H,10-14H2
InChIKeyHFSSMCLTTZPJRH-UHFFFAOYSA-N
XLogP2.44
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.44
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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Related Compounds

1-[4-[2-(4-fluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 123970348
2-fluoro-5-[2-[4-hydroxy-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]ethenyl]benzonitrile
CID 78094703
[4-[2-(3-cyano-4-fluorophenyl)ethyl]-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-4-yl]carbamic acid
CID 89444996
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
2-propan-2-yl-9-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72850853
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 136525663
4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 123555939) is 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is [C-]#[N+]c1c(F)ccc(C#CC2(O)CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1F.
What is the InChIKey of 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is HFSSMCLTTZPJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c1-26-22-19(24)7-4-17(21(22)25)8-9-23(33)10-12-30(13-11-23)20(32)14-16-2-5-18(6-3-16)31-15-27-28-29-31/h2-7,15,33H,10-14H2.
What are the key properties of 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 448.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-difluoro-3-isocyanophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 123555939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).