(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C22H26F3N3O4 — CID 171557517

IUPAC(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O4/c1-13-18(29)19(30)21(32-17-4-2-3-16(27-17)22(23,24)25)20(31-13)14-5-7-15(8-6-14)28-11-9-26-10-12-28/h2-8,13,18-21,26,29-30H,9-12H2,1H3/t13-,18+,19+,20+,21-/m1/s1
InChIKeyNGQRXKMVLLPPBR-GFMAEHNQSA-N
MW453.46 g/mol
LogP2.14
Rot. Bonds4

About (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557517) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557517
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESC[C@H]1O[C@@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26F3N3O4/c1-13-18(29)19(30)21(32-17-4-2-3-16(27-17)22(23,24)25)20(31-13)14-5-7-15(8-6-14)28-11-9-26-10-12-28/h2-8,13,18-21,26,29-30H,9-12H2,1H3/t13-,18+,19+,20+,21-/m1/s1
InChIKeyNGQRXKMVLLPPBR-GFMAEHNQSA-N
XLogP2.14
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol
CID 66806395
(2R)-2-[[3-fluoro-6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]methylamino]-3-methylbutan-1-ol
CID 68312335
(2R)-2-[[3-fluoro-6-(3-fluoro-4-propan-2-yloxyphenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312408
N-[(6-methoxy-2-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325487
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
CID 56943334
1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol
CID 59547095
1-[6-[4-(4-Fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
CID 66799551
2-[6-[4-(4-Fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethanol
CID 66806407
5-[[2-Piperidin-4-yloxy-6-(trifluoromethyl)pyridin-4-yl]methylamino]pentan-1-ol
CID 67618868
(2R)-2-[[3-fluoro-6-(3-fluoro-4-propoxyphenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312369
(2R)-2-[[3-fluoro-6-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312484
(2R)-2-[[3-fluoro-6-(4-propoxyphenyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312485

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557517) is (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is C[C@H]1O[C@@H](c2ccc(N3CCNCC3)cc2)[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is NGQRXKMVLLPPBR-GFMAEHNQSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-13-18(29)19(30)21(32-17-4-2-3-16(27-17)22(23,24)25)20(31-13)14-5-7-15(8-6-14)28-11-9-26-10-12-28/h2-8,13,18-21,26,29-30H,9-12H2,1H3/t13-,18+,19+,20+,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 453.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-methyl-6-(4-piperazin-1-ylphenyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).