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

C15H18F3NO5 — CID 178007636

IUPACethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C15H18F3NO5/c1-2-23-14(22)8-6-9(20)13(21)10(7-8)24-12-5-3-4-11(19-12)15(16,17)18/h3-5,8-10,13,20-21H,2,6-7H2,1H3/t8-,9+,10+,13+/m1/s1
InChIKeyDBPNOIWYVSIBRK-QYTUQVAYSA-N
MW349.31 g/mol
LogP1.54
Rot. Bonds4

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

ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 178007636) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID178007636
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Nameethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C15H18F3NO5/c1-2-23-14(22)8-6-9(20)13(21)10(7-8)24-12-5-3-4-11(19-12)15(16,17)18/h3-5,8-10,13,20-21H,2,6-7H2,1H3/t8-,9+,10+,13+/m1/s1
InChIKeyDBPNOIWYVSIBRK-QYTUQVAYSA-N
XLogP1.54
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (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 ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 178007636) is ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1C[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is DBPNOIWYVSIBRK-QYTUQVAYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-2-23-14(22)8-6-9(20)13(21)10(7-8)24-12-5-3-4-11(19-12)15(16,17)18/h3-5,8-10,13,20-21H,2,6-7H2,1H3/t8-,9+,10+,13+/m1/s1.
What are the key properties of ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 178007636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).