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

C30H33F2NO3 — CID 14407099

IUPAC1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C30H33F2NO3/c1-21-20-23(22(2)34)4-13-29(21)36-19-3-16-33-17-14-26(15-18-33)30(35,24-5-9-27(31)10-6-24)25-7-11-28(32)12-8-25/h4-13,20,26,35H,3,14-19H2,1-2H3
InChIKeyJTNMDLZECBZHEC-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.89
Rot. Bonds9

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

1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone (PubChem CID 14407099) has the molecular formula C30H33F2NO3 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
PubChem CID14407099
Molecular FormulaC30H33F2NO3
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C30H33F2NO3/c1-21-20-23(22(2)34)4-13-29(21)36-19-3-16-33-17-14-26(15-18-33)30(35,24-5-9-27(31)10-6-24)25-7-11-28(32)12-8-25/h4-13,20,26,35H,3,14-19H2,1-2H3
InChIKeyJTNMDLZECBZHEC-UHFFFAOYSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
CID 131718779
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
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
CID 15020369
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone (CID 14407099) is 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone is CC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
The InChIKey is JTNMDLZECBZHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3/c1-21-20-23(22(2)34)4-13-29(21)36-19-3-16-33-17-14-26(15-18-33)30(35,24-5-9-27(31)10-6-24)25-7-11-28(32)12-8-25/h4-13,20,26,35H,3,14-19H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone?
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone has a molecular weight of 493.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 14407099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).