1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone

C24H28FN3O3 — CID 54432299

IUPAC1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCOCCCN2CCC(c3[nH]nc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C24H28FN3O3/c1-17(29)18-3-6-21(7-4-18)31-16-30-14-2-11-28-12-9-19(10-13-28)24-22-8-5-20(25)15-23(22)26-27-24/h3-8,15,19H,2,9-14,16H2,1H3,(H,26,27)
InChIKeyWIHVDONWYFDBGU-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.53
Rot. Bonds9

About 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone

1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone (PubChem CID 54432299) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone
PubChem CID54432299
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCOCCCN2CCC(c3[nH]nc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C24H28FN3O3/c1-17(29)18-3-6-21(7-4-18)31-16-30-14-2-11-28-12-9-19(10-13-28)24-22-8-5-20(25)15-23(22)26-27-24/h3-8,15,19H,2,9-14,16H2,1H3,(H,26,27)
InChIKeyWIHVDONWYFDBGU-UHFFFAOYSA-N
XLogP4.53
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 67691156
1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
CID 174404881
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
2-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl]-2-(3,4,5-trimethoxyphenyl)heptanenitrile
CID 139619582
2-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]-4-hydroxyisoindole-1,3-dione;hydrochloride
CID 142696227
but-2-enedioic acid;4-fluoro-1-N-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]benzene-1,2-dicarboxamide
CID 67746711
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 18973226
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-N-methylacetamide
CID 162670745
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone (CID 54432299) is 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone is CC(=O)c1ccc(OCOCCCN2CCC(c3[nH]nc4cc(F)ccc34)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone?
The InChIKey is WIHVDONWYFDBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-17(29)18-3-6-21(7-4-18)31-16-30-14-2-11-28-12-9-19(10-13-28)24-22-8-5-20(25)15-23(22)26-27-24/h3-8,15,19H,2,9-14,16H2,1H3,(H,26,27).
What are the key properties of 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone?
1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone has a molecular weight of 425.50 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone is sourced from PubChem (CID 54432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).