3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol

C28H36ClN3O4 — CID 132768874

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1
InChIInChI=1S/C28H36ClN3O4/c1-20-15-30-32(16-20)10-11-35-26-14-23(6-7-25(26)34-4)17-31-9-5-8-28(33,18-31)19-36-24-12-21(2)27(29)22(3)13-24/h6-7,12-16,33H,5,8-11,17-19H2,1-4H3
InChIKeyUWVJYWXFJQCNRN-UHFFFAOYSA-N
MW514.07 g/mol
LogP4.96
Rot. Bonds10

About 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol (PubChem CID 132768874) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
PubChem CID132768874
Molecular FormulaC28H36ClN3O4
Molecular Weight514.07 g/mol
Exact Mass513.24
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
SMILESCOc1ccc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1
InChIInChI=1S/C28H36ClN3O4/c1-20-15-30-32(16-20)10-11-35-26-14-23(6-7-25(26)34-4)17-31-9-5-8-28(33,18-31)19-36-24-12-21(2)27(29)22(3)13-24/h6-7,12-16,33H,5,8-11,17-19H2,1-4H3
InChIKeyUWVJYWXFJQCNRN-UHFFFAOYSA-N
XLogP4.96
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132768088
1-[3-[5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxyphenoxy]propyl]azepan-2-one
CID 132769457
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(3-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768212
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132769283
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
6-[(4-fluorophenoxy)methyl]-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768580
(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
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-methoxy-3-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132768414
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
4-[(3,4-dichlorophenoxy)methyl]-1-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]azepan-4-ol
CID 132780891

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol (CID 132768874) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol is COc1ccc(CN2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1OCCn1cc(C)cn1.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol?
The InChIKey is UWVJYWXFJQCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-20-15-30-32(16-20)10-11-35-26-14-23(6-7-25(26)34-4)17-31-9-5-8-28(33,18-31)19-36-24-12-21(2)27(29)22(3)13-24/h6-7,12-16,33H,5,8-11,17-19H2,1-4H3.
What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol?
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol has a molecular weight of 514.07 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 132768874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).