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

C51H57FN4O6 — CID 158569124

IUPAC1-[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
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.Cc1ccc([C@@H]2CCN(C)C[C@H]2COc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C30H32FNO5.C21H25N3O/c1-19-4-3-5-28(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;1-15-3-5-16(6-4-15)20-9-10-24(2)13-18(20)14-25-19-7-8-21-17(11-19)12-22-23-21/h3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,22,23)/t21-,24-;18-,20-/m00/s1
InChIKeyHRWBAWSJXHKKRK-DMLFPHNQSA-N
MW841.04 g/mol
LogP9.44
Rot. Bonds13

About 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

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 (PubChem CID 158569124) has the molecular formula C51H57FN4O6 and a molecular weight of 841.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158569124
Molecular FormulaC51H57FN4O6
Molecular Weight841.04 g/mol
Exact Mass840.43
IUPAC Name1-[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
SMILESCOc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.Cc1ccc([C@@H]2CCN(C)C[C@H]2COc2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C30H32FNO5.C21H25N3O/c1-19-4-3-5-28(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;1-15-3-5-16(6-4-15)20-9-10-24(2)13-18(20)14-25-19-7-8-21-17(11-19)12-22-23-21/h3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,22,23)/t21-,24-;18-,20-/m00/s1
InChIKeyHRWBAWSJXHKKRK-DMLFPHNQSA-N
XLogP9.44
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.04
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

CID 146019255
CID 146019255
(3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylic acid
CID 124160636
(3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 124160644
N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]benzamide
CID 135184922
N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide
CID 135201138
N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide
CID 135201139
tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate
CID 140883218
tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 140883220
1-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
CID 152854572
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(1H-pyrazol-5-yl)propan-1-one
CID 157287005
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-[2-fluoro-5-[(3S,4R)-3-[(6-fluoro-1H-indazol-5-yl)oxymethyl]piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
CID 159359735

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-methoxy-6-methylphenyl)propan-1-one;5-[[(3S,4R)-1-methyl-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C)c1CCC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F.Cc1ccc([C@@H]2CCN(C)C[C@H]2COc2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 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?
The InChIKey is HRWBAWSJXHKKRK-DMLFPHNQSA-N. The full InChI is InChI=1S/C30H32FNO5.C21H25N3O/c1-19-4-3-5-28(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;1-15-3-5-16(6-4-15)20-9-10-24(2)13-18(20)14-25-19-7-8-21-17(11-19)12-22-23-21/h3-7,9,11,14-15,21,24,32H,8,10,12-13,16-18H2,1-2H3;3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,22,23)/t21-,24-;18-,20-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 841.04 g/mol, XLogP of 9.44, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxy-6-methylphenyl)propan-1-one;5-[[(3S,4R)-1-methyl-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole is sourced from PubChem (CID 158569124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).