[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C21H20FN3O2 — CID 50983645

IUPAC[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C21H20FN3O2/c22-15-7-5-14(6-8-15)16-9-12-25(13-19(16)26)21(27)18-4-2-1-3-17(18)20-23-10-11-24-20/h1-8,10-11,16,19,26H,9,12-13H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyNRGISMZHUOGWCH-QFBILLFUSA-N
MW365.41 g/mol
LogP3.21
Rot. Bonds3

About [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 50983645) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID50983645
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C21H20FN3O2/c22-15-7-5-14(6-8-15)16-9-12-25(13-19(16)26)21(27)18-4-2-1-3-17(18)20-23-10-11-24-20/h1-8,10-11,16,19,26H,9,12-13H2,(H,23,24)/t16-,19+/m0/s1
InChIKeyNRGISMZHUOGWCH-QFBILLFUSA-N
XLogP3.21
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 50983645) is [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is NRGISMZHUOGWCH-QFBILLFUSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-15-7-5-14(6-8-15)16-9-12-25(13-19(16)26)21(27)18-4-2-1-3-17(18)20-23-10-11-24-20/h1-8,10-11,16,19,26H,9,12-13H2,(H,23,24)/t16-,19+/m0/s1.
What are the key properties of [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 365.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 50983645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).