1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one

C88H90Cl2F3N5O12 — CID 159762179

IUPAC1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F.COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1c(Cl)cccc1Cl)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C30H32FN3O3.C30H32FNO5.C28H26Cl2FNO4/c1-19-4-3-5-30(36-2)24(19)8-11-29(35)26-15-20(6-9-27(26)31)25-12-13-32-16-22(25)18-37-23-7-10-28-21(14-23)17-33-34-28;1-19-4-3-5-28(34-2)23(19)8-10-27(33)25-14-20(6-9-26(25)31)24-12-13-32-16-21(24)17-35-22-7-11-29-30(15-22)37-18-36-29;29-23-2-1-3-24(30)21(23)6-8-26(33)22-12-17(4-7-25(22)31)20-10-11-32-14-18(20)15-34-19-5-9-27-28(13-19)36-16-35-27/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34);3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;1-5,7,9,12-13,18,20,32H,6,8,10-11,14-16H2/t22-,25-;21-,24-;18-,20-/m000/s1
InChIKeyNFAOCPHYZLTGSA-OWXALPQXSA-N
MW1537.61 g/mol
LogP17.51
Rot. Bonds26

About 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one

1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one (PubChem CID 159762179) has the molecular formula C88H90Cl2F3N5O12 and a molecular weight of 1537.61 g/mol. Its IUPAC name is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
PubChem CID159762179
Molecular FormulaC88H90Cl2F3N5O12
Molecular Weight1537.61 g/mol
Exact Mass1535.59
IUPAC Name1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F.COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1c(Cl)cccc1Cl)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIInChI=1S/C30H32FN3O3.C30H32FNO5.C28H26Cl2FNO4/c1-19-4-3-5-30(36-2)24(19)8-11-29(35)26-15-20(6-9-27(26)31)25-12-13-32-16-22(25)18-37-23-7-10-28-21(14-23)17-33-34-28;1-19-4-3-5-28(34-2)23(19)8-10-27(33)25-14-20(6-9-26(25)31)24-12-13-32-16-21(24)17-35-22-7-11-29-30(15-22)37-18-36-29;29-23-2-1-3-24(30)21(23)6-8-26(33)22-12-17(4-7-25(22)31)20-10-11-32-14-18(20)15-34-19-5-9-27-28(13-19)36-16-35-27/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34);3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;1-5,7,9,12-13,18,20,32H,6,8,10-11,14-16H2/t22-,25-;21-,24-;18-,20-/m000/s1
InChIKeyNFAOCPHYZLTGSA-OWXALPQXSA-N
XLogP17.51
TPSA199.05 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.61
LogP ≤ 517.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-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]-3-(2,6-dichlorophenyl)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-methoxy-6-methylphenyl)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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one;5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 157381716
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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]-4-phenylbutan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-phenylpropan-1-one;1-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one;5-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 157256808
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one;5-[[(3S,4R)-1-methyl-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 158569124

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-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The IUPAC name of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one (CID 159762179) is 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The canonical SMILES for 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one is COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3[nH]ncc3c2)ccc1F.COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.O=C(CCc1c(Cl)cccc1Cl)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-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
The InChIKey is NFAOCPHYZLTGSA-OWXALPQXSA-N. The full InChI is InChI=1S/C30H32FN3O3.C30H32FNO5.C28H26Cl2FNO4/c1-19-4-3-5-30(36-2)24(19)8-11-29(35)26-15-20(6-9-27(26)31)25-12-13-32-16-22(25)18-37-23-7-10-28-21(14-23)17-33-34-28;1-19-4-3-5-28(34-2)23(19)8-10-27(33)25-14-20(6-9-26(25)31)24-12-13-32-16-21(24)17-35-22-7-11-29-30(15-22)37-18-36-29;29-23-2-1-3-24(30)21(23)6-8-26(33)22-12-17(4-7-25(22)31)20-10-11-32-14-18(20)15-34-19-5-9-27-28(13-19)36-16-35-27/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34);3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;1-5,7,9,12-13,18,20,32H,6,8,10-11,14-16H2/t22-,25-;21-,24-;18-,20-/m000/s1.
What are the key properties of 1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one?
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one has a molecular weight of 1537.61 g/mol, XLogP of 17.51, 26 rotatable bonds, 4 hydrogen bond donors, and 16 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-(2,6-dichlorophenyl)propan-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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one is sourced from PubChem (CID 159762179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).