methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C14H16F3NO5 — CID 178007630

IUPACmethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H16F3NO5/c1-22-13(21)7-5-8(19)12(20)9(6-7)23-11-4-2-3-10(18-11)14(15,16)17/h2-4,7-9,12,19-20H,5-6H2,1H3/t7-,8+,9+,12+/m1/s1
InChIKeyMVPMZUGSUJCCEF-ARHDFHRDSA-N
MW335.28 g/mol
LogP1.15
Rot. Bonds3

About methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 178007630) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID178007630
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Namemethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H16F3NO5/c1-22-13(21)7-5-8(19)12(20)9(6-7)23-11-4-2-3-10(18-11)14(15,16)17/h2-4,7-9,12,19-20H,5-6H2,1H3/t7-,8+,9+,12+/m1/s1
InChIKeyMVPMZUGSUJCCEF-ARHDFHRDSA-N
XLogP1.15
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Picoxystrobin metabolite 12
CID 138394699
Picoxystrobin metabolite 2
CID 139597010
4-[[4-(2-Hydroxypropyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexan-1-one
CID 71258536
(3S)-3-ethoxy-3-[4-[[4-fluoro-3-[6-[(2S)-3-fluoro-2-hydroxypropoxy]-2-methyl-3-pyridinyl]phenyl]methoxy]phenyl]propanoic acid
CID 71680069
(3S)-3-[4-[[3-[6-[(2R)-2,3-dihydroxypropoxy]-2-methyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 71680239
ethyl (2RS,3RS)-3-(4-fluorophenyl)-3-hydroxy-2-{[6-(1,1,2,2-tetrafluoroethoxy)pyridin-2-yl]methyl}propanoate
CID 86593262
5-[2,6-Difluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenoxy]pentanoic acid
CID 117771722
2-[[(3Z,5E)-7-(6-cyclobutyloxy-2-pyridinyl)-3,5-difluorohepta-1,3,5-trien-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 132065985
(3S)-3-[4-[[3-[6-[(2S)-2-acetyloxy-3-fluoropropoxy]-2-methyl-3-pyridinyl]-4-fluorophenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 140231317
4-[(6-Fluoro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 146222104
trans-(1S,3S)-3-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155007576
trans-(1S,3S)-3-[[2-(fluoromethyl)-6-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009516

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 178007630) is methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is MVPMZUGSUJCCEF-ARHDFHRDSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-22-13(21)7-5-8(19)12(20)9(6-7)23-11-4-2-3-10(18-11)14(15,16)17/h2-4,7-9,12,19-20H,5-6H2,1H3/t7-,8+,9+,12+/m1/s1.
What are the key properties of methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 178007630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).