(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol

C27H34FN3O4 — CID 155993489

IUPAC(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol
SMILESCc1cc(C)n(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)n1
InChIInChI=1S/C27H34FN3O4/c1-20-15-21(2)31(29-20)12-4-14-34-25-6-3-5-22(16-25)17-30-13-11-26(32)27(33,18-30)19-35-24-9-7-23(28)8-10-24/h3,5-10,15-16,26,32-33H,4,11-14,17-19H2,1-2H3/t26-,27-/m0/s1
InChIKeyKAKWILPKSWALSO-SVBPBHIXSA-N
MW483.58 g/mol
LogP3.48
Rot. Bonds10

About (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol

(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol (PubChem CID 155993489) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol
PubChem CID155993489
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol
SMILESCc1cc(C)n(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)n1
InChIInChI=1S/C27H34FN3O4/c1-20-15-21(2)31(29-20)12-4-14-34-25-6-3-5-22(16-25)17-30-13-11-26(32)27(33,18-30)19-35-24-9-7-23(28)8-10-24/h3,5-10,15-16,26,32-33H,4,11-14,17-19H2,1-2H3/t26-,27-/m0/s1
InChIKeyKAKWILPKSWALSO-SVBPBHIXSA-N
XLogP3.48
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 155992483
6-[(4-chlorophenoxy)methyl]-4-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768621
1-[3-[3-[[(3S,4S)-3-[(3-fluorophenoxy)methyl]-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]propyl]azepan-2-one
CID 155993442
(3S,4S)-3-[(4-chlorophenoxy)methyl]-1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]piperidine-3,4-diol
CID 155993505
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
1-[[3-[3-(2-ethylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-fluorophenoxy)methyl]piperidin-4-ol
CID 129454035
(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
CID 155993349
(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
CID 155994151
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767785
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 155992105

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol (CID 155993489) is (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol is Cc1cc(C)n(CCCOc2cccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)c2)n1.
What is the InChIKey of (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol?
The InChIKey is KAKWILPKSWALSO-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-20-15-21(2)31(29-20)12-4-14-34-25-6-3-5-22(16-25)17-30-13-11-26(32)27(33,18-30)19-35-24-9-7-23(28)8-10-24/h3,5-10,15-16,26,32-33H,4,11-14,17-19H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol?
(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol has a molecular weight of 483.58 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol is sourced from PubChem (CID 155993489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).