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

C31H35F2NO3 — CID 14407128

IUPAC1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H35F2NO3/c1-22(35)26-9-14-29(30(21-26)36-2)37-20-4-3-17-34-18-15-25(16-19-34)31(23-5-10-27(32)11-6-23)24-7-12-28(33)13-8-24/h5-14,21,25,31H,3-4,15-20H2,1-2H3
InChIKeyCFVVTFLCALCNSI-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.88
Rot. Bonds11

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

1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407128) has the molecular formula C31H35F2NO3 and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
PubChem CID14407128
Molecular FormulaC31H35F2NO3
Molecular Weight507.62 g/mol
Exact Mass507.26
IUPAC Name1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H35F2NO3/c1-22(35)26-9-14-29(30(21-26)36-2)37-20-4-3-17-34-18-15-25(16-19-34)31(23-5-10-27(32)11-6-23)24-7-12-28(33)13-8-24/h5-14,21,25,31H,3-4,15-20H2,1-2H3
InChIKeyCFVVTFLCALCNSI-UHFFFAOYSA-N
XLogP6.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.88
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-Propanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-1-pyrrolidinyl)-, hydrochloride (1:1)
CID 36302
Proroxan
CID 36303
(2,3-Dimethoxyphenyl)[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]methanone
CID 10595416
2-[(1-Benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 72948887
2-[[4-Fluoro-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 73603358
CID 2893616
CID 2893616
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one hydrochloride
CID 2894305
Butyroxan
CID 162895
Ahr 5333
CID 173727
1-[4-[3-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 3082675
1-[4-[3-[4-[Bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10100719
2-(1-Cyclohexylmethyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one; hydrochloride
CID 10178169

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone (CID 14407128) is 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
The InChIKey is CFVVTFLCALCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO3/c1-22(35)26-9-14-29(30(21-26)36-2)37-20-4-3-17-34-18-15-25(16-19-34)31(23-5-10-27(32)11-6-23)24-7-12-28(33)13-8-24/h5-14,21,25,31H,3-4,15-20H2,1-2H3.
What are the key properties of 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone?
1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone has a molecular weight of 507.62 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]butoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).