bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one

C170H173F6N7O24 — CID 161447720

IUPACbis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/2C29H30FNO4.C28H29FN2O4.3C28H28FNO4/c2*30-26-11-9-21(15-25(26)27(32)8-4-7-20-5-2-1-3-6-20)24-13-14-31-17-22(24)18-33-23-10-12-28-29(16-23)35-19-34-28;29-25-9-7-19(14-24(25)26(32)6-3-5-21-4-1-2-12-31-21)23-11-13-30-16-20(23)17-33-22-8-10-27-28(15-22)35-18-34-27;3*29-25-9-7-20(14-24(25)26(31)10-6-19-4-2-1-3-5-19)23-12-13-30-16-21(23)17-32-22-8-11-27-28(15-22)34-18-33-27/h2*1-3,5-6,9-12,15-16,22,24,31H,4,7-8,13-14,17-19H2;1-2,4,7-10,12,14-15,20,23,30H,3,5-6,11,13,16-18H2;3*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2/t2*22-,24-;20-,23-;3*21-,23-/m000000/s1
InChIKeyWACPBKTUZHZJLV-SIMWGLTPSA-N
MW2812.27 g/mol
LogP31.42
Rot. Bonds51

About bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one

bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one (PubChem CID 161447720) has the molecular formula C170H173F6N7O24 and a molecular weight of 2812.27 g/mol. Its IUPAC name is bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Namebis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one
PubChem CID161447720
Molecular FormulaC170H173F6N7O24
Molecular Weight2812.27 g/mol
Exact Mass2810.24
IUPAC Namebis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/2C29H30FNO4.C28H29FN2O4.3C28H28FNO4/c2*30-26-11-9-21(15-25(26)27(32)8-4-7-20-5-2-1-3-6-20)24-13-14-31-17-22(24)18-33-23-10-12-28-29(16-23)35-19-34-28;29-25-9-7-19(14-24(25)26(32)6-3-5-21-4-1-2-12-31-21)23-11-13-30-16-20(23)17-33-22-8-10-27-28(15-22)35-18-34-27;3*29-25-9-7-20(14-24(25)26(31)10-6-19-4-2-1-3-5-19)23-12-13-30-16-21(23)17-32-22-8-11-27-28(15-22)34-18-33-27/h2*1-3,5-6,9-12,15-16,22,24,31H,4,7-8,13-14,17-19H2;1-2,4,7-10,12,14-15,20,23,30H,3,5-6,11,13,16-18H2;3*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2/t2*22-,24-;20-,23-;3*21-,23-/m000000/s1
InChIKeyWACPBKTUZHZJLV-SIMWGLTPSA-N
XLogP31.42
TPSA353.63 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002812.27
LogP ≤ 531.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one with MolForge

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Related Compounds

5-[(3s,4r)-3-{[(2h-1,3-Benzodioxol-5-Yl)oxy]methyl}piperidin-4-Yl]-2-Fluoro-N-[(Pyridin-2-Yl)methyl]benzamide
CID 124160646
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 135184946
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate
CID 140883229
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-3-ylbutan-1-one
CID 157155523
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one
CID 157287006
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-3-ylpropan-1-one
CID 158160425
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one
CID 158332575
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(2,6-difluorophenyl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-difluorophenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxyphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-pyrrol-3-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 158369431
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(2,6-difluorophenyl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-difluorophenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dimethylphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxyphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-2-(1H-pyrrol-3-yl)ethanone;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 159034933
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-4-ylbutan-1-one
CID 159110910
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(2,6-difluorophenyl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-difluorophenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dimethylphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxyphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-pyrrol-3-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 160199260
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-4-ylpropan-1-one
CID 160910689

Frequently Asked Questions

What is the IUPAC name of bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one (CID 161447720) is bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one is O=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ccccc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is WACPBKTUZHZJLV-SIMWGLTPSA-N. The full InChI is InChI=1S/2C29H30FNO4.C28H29FN2O4.3C28H28FNO4/c2*30-26-11-9-21(15-25(26)27(32)8-4-7-20-5-2-1-3-6-20)24-13-14-31-17-22(24)18-33-23-10-12-28-29(16-23)35-19-34-28;29-25-9-7-19(14-24(25)26(32)6-3-5-21-4-1-2-12-31-21)23-11-13-30-16-20(23)17-33-22-8-10-27-28(15-22)35-18-34-27;3*29-25-9-7-20(14-24(25)26(31)10-6-19-4-2-1-3-5-19)23-12-13-30-16-21(23)17-32-22-8-11-27-28(15-22)34-18-33-27/h2*1-3,5-6,9-12,15-16,22,24,31H,4,7-8,13-14,17-19H2;1-2,4,7-10,12,14-15,20,23,30H,3,5-6,11,13,16-18H2;3*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2/t2*22-,24-;20-,23-;3*21-,23-/m000000/s1.
What are the key properties of bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one?
bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 2812.27 g/mol, XLogP of 31.42, 51 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);tris(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one);1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 161447720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).