1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone

C21H18FN3O2 — CID 170792876

IUPAC1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
SMILESCC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N)cc2F)cc1)CO
InChIInChI=1S/C21H18FN3O2/c1-14(27)21-24-10-11-25(21)18(13-26)8-4-15-2-5-16(6-3-15)19-9-7-17(23)12-20(19)22/h2-3,5-7,9-12,18,26H,13,23H2,1H3/t18-/m0/s1
InChIKeyQGBXJKAYMHQGQD-SFHVURJKSA-N
MW363.39 g/mol
LogP3.06
Rot. Bonds4

About 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone

1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone (PubChem CID 170792876) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
PubChem CID170792876
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
SMILESCC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N)cc2F)cc1)CO
InChIInChI=1S/C21H18FN3O2/c1-14(27)21-24-10-11-25(21)18(13-26)8-4-15-2-5-16(6-3-15)19-9-7-17(23)12-20(19)22/h2-3,5-7,9-12,18,26H,13,23H2,1H3/t18-/m0/s1
InChIKeyQGBXJKAYMHQGQD-SFHVURJKSA-N
XLogP3.06
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The IUPAC name of 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone (CID 170792876) is 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone is CC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N)cc2F)cc1)CO.
What is the InChIKey of 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The InChIKey is QGBXJKAYMHQGQD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-14(27)21-24-10-11-25(21)18(13-26)8-4-15-2-5-16(6-3-15)19-9-7-17(23)12-20(19)22/h2-3,5-7,9-12,18,26H,13,23H2,1H3/t18-/m0/s1.
What are the key properties of 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone has a molecular weight of 363.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-4-[4-(4-amino-2-fluorophenyl)phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone is sourced from PubChem (CID 170792876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).