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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole

C189H193F7N10O25 — CID 159677569

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole (PubChem CID 159677569) has the molecular formula C189H193F7N10O25 and a molecular weight of 3137.65 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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole.

Molecular Properties

• Compound Name: 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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole
• PubChem CID: 159677569
• Molecular Formula: C189H193F7N10O25
• Molecular Weight: 3137.65 g/mol
• Exact Mass: 3135.40
• IUPAC Name: 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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole
• SMILES: Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)cc1.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
• InChI: InChI=1S/2C29H30FNO4.C28H29FN2O4.3C28H28FNO4.C19H20FN3O/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;20-16-3-1-13(2-4-16)18-7-8-21-10-15(18)12-24-17-5-6-19-14(9-17)11-22-23-19/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;1-6,9,11,15,18,21H,7-8,10,12H2,(H,22,23)/t2*22-,24-;20-,23-;3*21-,23-;15-,18-/m0000000/s1
• InChIKey: MUUMBRAJUGAHOM-PLEGMRAJSA-N
• XLogP: 34.89
• TPSA: 403.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 55
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3137.65
LogP ≤ 5	34.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole?

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole (CID 159677569) 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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole.

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole?

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole is Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)cc1.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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole?

The InChIKey is MUUMBRAJUGAHOM-PLEGMRAJSA-N. The full InChI is InChI=1S/2C29H30FNO4.C28H29FN2O4.3C28H28FNO4.C19H20FN3O/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;20-16-3-1-13(2-4-16)18-7-8-21-10-15(18)12-24-17-5-6-19-14(9-17)11-22-23-19/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;1-6,9,11,15,18,21H,7-8,10,12H2,(H,22,23)/t2*22-,24-;20-,23-;3*21-,23-;15-,18-/m0000000/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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole?

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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole has a molecular weight of 3137.65 g/mol, XLogP of 34.89, 55 rotatable bonds, 8 hydrogen bond donors, and 34 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;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole is sourced from PubChem (CID 159677569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).