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

C30H33F2NO3 — CID 15093874

IUPAC1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O
InChIInChI=1S/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3
InChIKeyFKRCUXNEGDSKAA-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.49
Rot. Bonds10

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

1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (PubChem CID 15093874) 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)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
PubChem CID15093874
Molecular FormulaC30H33F2NO3
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O
InChIInChI=1S/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3
InChIKeyFKRCUXNEGDSKAA-UHFFFAOYSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]phenyl]ethanone
CID 14407097
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
4-[bis(4-fluorophenyl)methyl]-1-(4-phenoxybutyl)piperidine
CID 14407082
4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline;but-2-enedioic acid;hydrate
CID 70392622
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
4-[bis(4-fluorophenyl)methyl]-1-(2-naphthalen-2-yloxyethyl)piperidine
CID 14407118
4-[bis(4-methoxyphenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
CID 14407109
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (CID 15093874) is 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is COc1cc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1C(C)=O.
What is the InChIKey of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The InChIKey is FKRCUXNEGDSKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3/c1-21(34)28-13-12-27(20-29(28)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-8-25(31)9-5-22)23-6-10-26(32)11-7-23/h4-13,20,24,30H,3,14-19H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone has a molecular weight of 493.59 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 15093874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).