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

C192H197F7N12O28 — CID 157287004

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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(CCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/2C29H30FNO4.C28H29FN2O4.2C28H28FNO4.2C25H26FN3O4/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;2*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;26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24;26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/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;2*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2;1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29);1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t2*22-,24-;20-,23-;2*21-,23-;17-,20-;17-,19-/m0000000/s1
InChIKeyBAITVYLKJYABST-CASKPDNNSA-N
MW3253.73 g/mol
LogP34.01
Rot. Bonds59

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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 157287004) has the molecular formula C192H197F7N12O28 and a molecular weight of 3253.73 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one
PubChem CID157287004
Molecular FormulaC192H197F7N12O28
Molecular Weight3253.73 g/mol
Exact Mass3251.42
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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(CCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/2C29H30FNO4.C28H29FN2O4.2C28H28FNO4.2C25H26FN3O4/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;2*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;26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24;26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/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;2*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2;1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29);1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t2*22-,24-;20-,23-;2*21-,23-;17-,20-;17-,19-/m0000000/s1
InChIKeyBAITVYLKJYABST-CASKPDNNSA-N
XLogP34.01
TPSA467.78 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds59
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003253.73
LogP ≤ 534.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Analyze 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one;1-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-pyridin-2-ylpropan-1-one;6-fluoro-5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 158118994
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one;5-[[(3S,4R)-1-methyl-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole;5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 158364070
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
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one;6-fluoro-5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 160567648
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one;5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 160774465

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one (CID 157287004) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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(CCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1ncc[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.
What is the InChIKey of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 BAITVYLKJYABST-CASKPDNNSA-N. The full InChI is InChI=1S/2C29H30FNO4.C28H29FN2O4.2C28H28FNO4.2C25H26FN3O4/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;2*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;26-22-4-1-16(11-21(22)23(30)5-2-18-7-10-28-29-18)20-8-9-27-13-17(20)14-31-19-3-6-24-25(12-19)33-15-32-24;26-21-3-1-16(11-20(21)22(30)4-6-25-28-9-10-29-25)19-7-8-27-13-17(19)14-31-18-2-5-23-24(12-18)33-15-32-23/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;2*1-5,7-9,11,14-15,21,23,30H,6,10,12-13,16-18H2;1,3-4,6-7,10-12,17,20,27H,2,5,8-9,13-15H2,(H,28,29);1-3,5,9-12,17,19,27H,4,6-8,13-15H2,(H,28,29)/t2*22-,24-;20-,23-;2*21-,23-;17-,20-;17-,19-/m0000000/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-pyridin-2-ylbutan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 3253.73 g/mol, XLogP of 34.01, 59 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-imidazol-2-yl)propan-1-one;bis(1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-phenylbutan-1-one);bis(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]-3-(1H-pyrazol-5-yl)propan-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 157287004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).