(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol

C28H36ClN3O5 — CID 155993349

IUPAC(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
SMILESCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1
InChIInChI=1S/C28H36ClN3O5/c1-20-14-23(15-21(2)27(20)29)37-19-28(34)18-31(12-8-26(28)33)17-22-6-7-24(35-3)25(16-22)36-13-5-11-32-10-4-9-30-32/h4,6-7,9-10,14-16,26,33-34H,5,8,11-13,17-19H2,1-3H3/t26-,28-/m0/s1
InChIKeyZFRWXXVQFJKZCQ-XCZPVHLTSA-N
MW530.07 g/mol
LogP4.01
Rot. Bonds11

About (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol

(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol (PubChem CID 155993349) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
PubChem CID155993349
Molecular FormulaC28H36ClN3O5
Molecular Weight530.07 g/mol
Exact Mass529.23
IUPAC Name(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol
SMILESCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1
InChIInChI=1S/C28H36ClN3O5/c1-20-14-23(15-21(2)27(20)29)37-19-28(34)18-31(12-8-26(28)33)17-22-6-7-24(35-3)25(16-22)36-13-5-11-32-10-4-9-30-32/h4,6-7,9-10,14-16,26,33-34H,5,8,11-13,17-19H2,1-3H3/t26-,28-/m0/s1
InChIKeyZFRWXXVQFJKZCQ-XCZPVHLTSA-N
XLogP4.01
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol?
The IUPAC name of (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) is (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol is COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCCn1cccn1.
What is the InChIKey of (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol?
The InChIKey is ZFRWXXVQFJKZCQ-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-20-14-23(15-21(2)27(20)29)37-19-28(34)18-31(12-8-26(28)33)17-22-6-7-24(35-3)25(16-22)36-13-5-11-32-10-4-9-30-32/h4,6-7,9-10,14-16,26,33-34H,5,8,11-13,17-19H2,1-3H3/t26-,28-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol?
(3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol has a molecular weight of 530.07 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidine-3,4-diol is sourced from PubChem (CID 155993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).