(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C15H15F3IN3O3 — CID 178008364

IUPAC(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(C2=CI=NC=C2)C[C@@H]1O
InChIInChI=1S/C15H15F3IN3O3/c16-15(17,18)12-2-1-3-13(21-12)25-11-8-22(7-10(23)14(11)24)9-4-5-20-19-6-9/h1-6,10-11,14,23-24H,7-8H2/t10-,11-,14-/m0/s1
InChIKeyXHAOXCKLTBATIN-MJVIPROJSA-N
MW469.20 g/mol
LogP2.41
Rot. Bonds3

About (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 178008364) has the molecular formula C15H15F3IN3O3 and a molecular weight of 469.20 g/mol. Its IUPAC name is (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID178008364
Molecular FormulaC15H15F3IN3O3
Molecular Weight469.20 g/mol
Exact Mass469.01
IUPAC Name(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(C2=CI=NC=C2)C[C@@H]1O
InChIInChI=1S/C15H15F3IN3O3/c16-15(17,18)12-2-1-3-13(21-12)25-11-8-22(7-10(23)14(11)24)9-4-5-20-19-6-9/h1-6,10-11,14,23-24H,7-8H2/t10-,11-,14-/m0/s1
InChIKeyXHAOXCKLTBATIN-MJVIPROJSA-N
XLogP2.41
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.20
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 171558396
(3S,4S,5S)-1-[4-(2-methylpropyl)pyridazin-3-yl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 178007687
(2R,3R,4S,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557409
2-(thiolan-3-yloxy)-6-(trifluoromethyl)pyridine
CID 126954786
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4,5-triol
CID 138394701
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557753
(2R,3R,4S,5S)-2-(pyridazin-3-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557180
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806
(4-bromophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251830
N,N-diethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122252087
(3aS,7S,7aR)-2,2-dimethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171558000
N,N-dimethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-sulfonamide
CID 122252108

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 178008364) is (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is O[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(C2=CI=NC=C2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is XHAOXCKLTBATIN-MJVIPROJSA-N. The full InChI is InChI=1S/C15H15F3IN3O3/c16-15(17,18)12-2-1-3-13(21-12)25-11-8-22(7-10(23)14(11)24)9-4-5-20-19-6-9/h1-6,10-11,14,23-24H,7-8H2/t10-,11-,14-/m0/s1.
What are the key properties of (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 469.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-(1λ3-ioda-2-azacyclohexa-1,3,5-trien-5-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 178008364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).