1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C30H32F3NO3 — CID 15093860

IUPAC1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3
InChIKeyNMHBRYQBDQAZRP-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.63
Rot. Bonds10

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

1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 15093860) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID15093860
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3
InChIKeyNMHBRYQBDQAZRP-UHFFFAOYSA-N
XLogP6.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.63
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
1,3-Bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 15093860) is 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is NMHBRYQBDQAZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-20(35)23-7-11-28(29(19-23)36-2)37-17-3-14-34-15-12-22(13-16-34)30(21-4-8-25(31)9-5-21)24-6-10-26(32)27(33)18-24/h4-11,18-19,22,30H,3,12-17H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 511.58 g/mol, XLogP of 6.63, 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-[(3,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 15093860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).