[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

C22H24FN3O4 — CID 155509328

IUPAC[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cccn2)o1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN3O4/c23-17-4-2-16(3-5-17)12-22(15-27)14-25(11-8-20(22)28)21(29)19-7-6-18(30-19)13-26-10-1-9-24-26/h1-7,9-10,20,27-28H,8,11-15H2/t20-,22-/m0/s1
InChIKeyPOEQZYRBHQDZRG-UNMCSNQZSA-N
MW413.45 g/mol
LogP2.09
Rot. Bonds6

About [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone

[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (PubChem CID 155509328) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
PubChem CID155509328
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(Cn2cccn2)o1)N1CC[C@H](O)[C@@](CO)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H24FN3O4/c23-17-4-2-16(3-5-17)12-22(15-27)14-25(11-8-20(22)28)21(29)19-7-6-18(30-19)13-26-10-1-9-24-26/h1-7,9-10,20,27-28H,8,11-15H2/t20-,22-/m0/s1
InChIKeyPOEQZYRBHQDZRG-UNMCSNQZSA-N
XLogP2.09
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 79030798
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 146046914
[3-(hydroxymethyl)pyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 62372378
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 114680093
(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155504478
morpholin-4-yl-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 35762490
1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
furan-2-yl-[4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 35523602
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157017240
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 19327362
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 102738213
[5-(pyrazol-1-ylmethyl)furan-2-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 56898948

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone (CID 155509328) is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is O=C(c1ccc(Cn2cccn2)o1)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]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is POEQZYRBHQDZRG-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H24FN3O4/c23-17-4-2-16(3-5-17)12-22(15-27)14-25(11-8-20(22)28)21(29)19-7-6-18(30-19)13-26-10-1-9-24-26/h1-7,9-10,20,27-28H,8,11-15H2/t20-,22-/m0/s1.
What are the key properties of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone?
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 413.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 155509328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).