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

C30H32FN3O3 — CID 152854572

IUPAC1-[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
InChIInChI=1S/C30H32FN3O3/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/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34)/t22-,25-/m0/s1
InChIKeyTWAXBZNNRUXRRI-DHLKQENFSA-N
MW501.60 g/mol
LogP5.61
Rot. Bonds9

About 1-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-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 152854572) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one
PubChem CID152854572
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name1-[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
InChIInChI=1S/C30H32FN3O3/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/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34)/t22-,25-/m0/s1
InChIKeyTWAXBZNNRUXRRI-DHLKQENFSA-N
XLogP5.61
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-N-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 71715678
3-methoxy-N-methyl-4-(6-(trifluoromethyl)-1H-indazol-4-yl)benzamide
CID 89783377
3-(3-fluoro-2H-indazol-5-yl)-N-[1-(3-methoxyphenyl)-2-piperazin-1-ylethyl]benzamide
CID 146209074
N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214090
N-[3-hydroxy-1-(3-methoxyphenyl)propyl]-3-(1H-indazol-5-yl)benzamide
CID 146208988
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
CID 131953472
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
CID 131953473
5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole
CID 131953474
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide
CID 165385027
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N-methyl-1H-indazole-4-carboxamide
CID 165385069
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
CID 165385076
3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385157

Frequently Asked Questions

What is the IUPAC name of 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-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one (CID 152854572) is 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-[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-[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.
What is the InChIKey of 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 TWAXBZNNRUXRRI-DHLKQENFSA-N. The full InChI is InChI=1S/C30H32FN3O3/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/h3-7,9-10,14-15,17,22,25,32H,8,11-13,16,18H2,1-2H3,(H,33,34)/t22-,25-/m0/s1.
What are the key properties of 1-[2-fluoro-5-[(3S,4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]phenyl]-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 501.60 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 152854572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).