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

C17H22F3NO5 — CID 178007748

IUPACmethyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-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)C1C(C)C
InChIInChI=1S/C17H22F3NO5/c1-8(2)13-9(16(24)25-3)7-10(14(22)15(13)23)26-12-6-4-5-11(21-12)17(18,19)20/h4-6,8-10,13-15,22-23H,7H2,1-3H3/t9-,10-,13?,14+,15-/m0/s1
InChIKeyNXJFCXRAPGARCH-LJECAOCYSA-N
MW377.36 g/mol
LogP2.03
Rot. Bonds4

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

methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 178007748) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID178007748
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Namemethyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-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)C1C(C)C
InChIInChI=1S/C17H22F3NO5/c1-8(2)13-9(16(24)25-3)7-10(14(22)15(13)23)26-12-6-4-5-11(21-12)17(18,19)20/h4-6,8-10,13-15,22-23H,7H2,1-3H3/t9-,10-,13?,14+,15-/m0/s1
InChIKeyNXJFCXRAPGARCH-LJECAOCYSA-N
XLogP2.03
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-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
Picoxystrobin Impurity
CID 66916405
US11261186, Example 56
CID 121447301
US11261186, Example 41
CID 121447316
Methyl (e)-3-methoxy-2-{2-[6-(trifluoromethyl)-2-pyridyloxymethyl]phenyl} acrylate
CID 129853447
4-[2-(2-Carboxyethyl)-3-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexyl]phenoxy]butanoic acid
CID 9808795
(E)-methyl 2-[2-(6-trifluoromethylpyrid-2-yloxymethyl)phenyl]-3-hydroxyacrylate
CID 19366334
3-Methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
CID 66916408
(E)-3-methoxy-2-[3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
CID 67330416
3-Ethoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoic acid
CID 67337819
3-Methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]but-2-enoic acid
CID 67337820

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 178007748) is methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-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)C1C(C)C.
What is the InChIKey of methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is NXJFCXRAPGARCH-LJECAOCYSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-8(2)13-9(16(24)25-3)7-10(14(22)15(13)23)26-12-6-4-5-11(21-12)17(18,19)20/h4-6,8-10,13-15,22-23H,7H2,1-3H3/t9-,10-,13?,14+,15-/m0/s1.
What are the key properties of methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,5S)-3,4-dihydroxy-2-propan-2-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 178007748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).