[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C23H24FN3O3 — CID 155497893

IUPAC[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3O3/c24-17-7-5-16(6-8-17)13-23(15-28)14-27(12-9-20(23)29)22(30)19-4-2-1-3-18(19)21-25-10-11-26-21/h1-8,10-11,20,28-29H,9,12-15H2,(H,25,26)/t20-,23-/m0/s1
InChIKeyFIPRRRMQUJXGAQ-REWPJTCUSA-N
MW409.46 g/mol
LogP2.64
Rot. Bonds5

About [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 155497893) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID155497893
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3O3/c24-17-7-5-16(6-8-17)13-23(15-28)14-27(12-9-20(23)29)22(30)19-4-2-1-3-18(19)21-25-10-11-26-21/h1-8,10-11,20,28-29H,9,12-15H2,(H,25,26)/t20-,23-/m0/s1
InChIKeyFIPRRRMQUJXGAQ-REWPJTCUSA-N
XLogP2.64
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 155497893) is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1.
What is the InChIKey of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is FIPRRRMQUJXGAQ-REWPJTCUSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-17-7-5-16(6-8-17)13-23(15-28)14-27(12-9-20(23)29)22(30)19-4-2-1-3-18(19)21-25-10-11-26-21/h1-8,10-11,20,28-29H,9,12-15H2,(H,25,26)/t20-,23-/m0/s1.
What are the key properties of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 409.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 155497893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).