1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone

C30H33F2NO4 — CID 14407140

IUPAC1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O
InChIInChI=1S/C30H33F2NO4/c1-21(34)28-13-12-27(20-29(28)36-2)37-19-3-16-33-17-14-24(15-18-33)30(35,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,35H,3,14-19H2,1-2H3
InChIKeyZEBXFCFWCGBFOZ-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.59
Rot. Bonds10

About 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone

1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (PubChem CID 14407140) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
PubChem CID14407140
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O
InChIInChI=1S/C30H33F2NO4/c1-21(34)28-13-12-27(20-29(28)36-2)37-19-3-16-33-17-14-24(15-18-33)30(35,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,35H,3,14-19H2,1-2H3
InChIKeyZEBXFCFWCGBFOZ-UHFFFAOYSA-N
XLogP5.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256
bis[[1-[3-(3-acetylphenoxy)propyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
CID 88615259
benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
CID 15020369
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300859

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (CID 14407140) is 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is COc1cc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O.
What is the InChIKey of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The InChIKey is ZEBXFCFWCGBFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-21(34)28-13-12-27(20-29(28)36-2)37-19-3-16-33-17-14-24(15-18-33)30(35,22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,35H,3,14-19H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone has a molecular weight of 509.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 14407140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).