(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol

C25H28F3N3O5 — CID 155994151

IUPAC(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
SMILESCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OCCn1ccnc1
InChIInChI=1S/C25H28F3N3O5/c1-34-21-3-2-17(10-22(21)35-9-8-30-7-5-29-16-30)13-31-6-4-23(32)25(33,14-31)15-36-18-11-19(26)24(28)20(27)12-18/h2-3,5,7,10-12,16,23,32-33H,4,6,8-9,13-15H2,1H3/t23-,25-/m0/s1
InChIKeyUEOCVTGFPSXFHI-ZCYQVOJMSA-N
MW507.51 g/mol
LogP2.76
Rot. Bonds10

About (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol

(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol (PubChem CID 155994151) has the molecular formula C25H28F3N3O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
PubChem CID155994151
Molecular FormulaC25H28F3N3O5
Molecular Weight507.51 g/mol
Exact Mass507.20
IUPAC Name(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol
SMILESCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OCCn1ccnc1
InChIInChI=1S/C25H28F3N3O5/c1-34-21-3-2-17(10-22(21)35-9-8-30-7-5-29-16-30)13-31-6-4-23(32)25(33,14-31)15-36-18-11-19(26)24(28)20(27)12-18/h2-3,5,7,10-12,16,23,32-33H,4,6,8-9,13-15H2,1H3/t23-,25-/m0/s1
InChIKeyUEOCVTGFPSXFHI-ZCYQVOJMSA-N
XLogP2.76
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(3,4-difluorophenoxy)methyl]-4-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-1,4-oxazepan-6-ol
CID 132780351
(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-[(3,4-dichlorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]azepan-4-ol
CID 132780746
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942
1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
(3S,4S)-1-[[3-[3-(3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methyl]-3-[(4-fluorophenoxy)methyl]piperidine-3,4-diol
CID 155993489
4-[(2-fluorophenoxy)methyl]-1-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]azepan-4-ol
CID 132772516
(4R)-1-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-4-methoxy-4-[(4-methylphenoxy)methyl]azepane
CID 129459919
4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-1,4-oxazepan-6-ol
CID 132768569
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-methoxy-3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768874
6-[(3-fluorophenoxy)methyl]-4-[[4-methoxy-3-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132768572
2-fluoro-4-(2-imidazol-1-ylethoxy)benzoic acid
CID 104651233

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol (CID 155994151) is (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol is COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)cc1OCCn1ccnc1.
What is the InChIKey of (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol?
The InChIKey is UEOCVTGFPSXFHI-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H28F3N3O5/c1-34-21-3-2-17(10-22(21)35-9-8-30-7-5-29-16-30)13-31-6-4-23(32)25(33,14-31)15-36-18-11-19(26)24(28)20(27)12-18/h2-3,5,7,10-12,16,23,32-33H,4,6,8-9,13-15H2,1H3/t23-,25-/m0/s1.
What are the key properties of (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol?
(3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol has a molecular weight of 507.51 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]methyl]-3-[(3,4,5-trifluorophenoxy)methyl]piperidine-3,4-diol is sourced from PubChem (CID 155994151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).