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

C29H31F2NO2 — CID 14407097

IUPAC1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3
InChIKeyWQUFWOXKBAQRQU-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.48
Rot. Bonds9

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

1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 14407097) has the molecular formula C29H31F2NO2 and a molecular weight of 463.57 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID14407097
Molecular FormulaC29H31F2NO2
Molecular Weight463.57 g/mol
Exact Mass463.23
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3
InChIKeyWQUFWOXKBAQRQU-UHFFFAOYSA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 15093874
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(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
CID 19772098
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
N-cyclopropyl-N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]propanamide
CID 12050260
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
4-[bis(4-methoxyphenyl)methyl]-1-[3-(4-tert-butylphenoxy)propyl]piperidine
CID 14407109
4-[bis(4-fluorophenyl)methyl]-1-(2-naphthalen-2-yloxyethyl)piperidine
CID 14407118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone (CID 14407097) is 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is WQUFWOXKBAQRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO2/c1-21(33)22-7-13-28(14-8-22)34-20-2-17-32-18-15-25(16-19-32)29(23-3-9-26(30)10-4-23)24-5-11-27(31)12-6-24/h3-14,25,29H,2,15-20H2,1H3.
What are the key properties of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone?
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 463.57 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 14407097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).