[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl]methanone (Q27203811)

MLS000834531 (English)

11 October 2016

chemical formula

C₂₉H₃₃F₃N₂O₆

1 reference

MLS000834531 (English)

11 October 2016

canonical SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(CC(O4)OCCCCO)C5=CC=C(C=C5)C(F)(F)F

1 reference

MLS000834531 (English)

11 October 2016

isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C[C@@H](C[C@@H](O4)OCCCCO)C5=CC=C(C=C5)C(F)(F)F

1 reference

MLS000834531 (English)

InChI=1S/C29H33F3N2O6/c30-29(31,32)23-6-4-21(5-7-23)22-16-26(40-27(17-22)37-14-2-1-13-35)28(36)34-11-9-33(10-12-34)18-20-3-8-24-25(15-20)39-19-38-24/h3-8,15-16,22,27,35H,1-2,9-14,17-19H2/t22-,27+/m0/s1

11 October 2016

Identifiers

InChI

1 reference

MLS000834531 (English)

CGWJDORVWUJCPV-WXVAWEFUSA-N

11 October 2016

InChIKey

2 references

MLS000834531 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]{(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl}methanone (English)

11 October 2016

2 references

MLS000834531 (English)

matched by identifier from

11 October 2016

InChIKey

CGWJDORVWUJCPV-WXVAWEFUSA-N

ChEBI ID

117180

mapping relation type

2 references

[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl]methanone (English)