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T0E : Summary

Code

T0E

One-letter code

X

Molecule name

5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
OpenEye OEToolkits 2.0.6 5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(1~{H}-pyrazol-5-ylmethyl)benzamide

Formula

C24 H25 F N4 O4

Formal charge

0

Molecular weight

452.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1ccnn1)c2c(F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5
SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F

IUPAC InChI

InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1

IUPAC InChI key

XQUKEAYUAYTIBV-LPHOPBHVSA-N
T0E

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-25

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned