ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate

C28H37F2NO3 — CID 67750275

IUPACethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
SMILESCCCC(CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC
InChIInChI=1S/C28H37F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h6-13,21,24,27H,3-5,14-20H2,1-2H3
InChIKeyVXCQXDQQEMEZKU-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.15
Rot. Bonds12

About ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate

ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate (PubChem CID 67750275) has the molecular formula C28H37F2NO3 and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
PubChem CID67750275
Molecular FormulaC28H37F2NO3
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Nameethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
SMILESCCCC(CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC
InChIInChI=1S/C28H37F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h6-13,21,24,27H,3-5,14-20H2,1-2H3
InChIKeyVXCQXDQQEMEZKU-UHFFFAOYSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate with MolForge

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Related Compounds

ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159
ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
CID 54062144
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
CID 54402672
methyl 3-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]prop-2-enoate
CID 54369458
8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
CID 67750378
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 70625738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate (CID 67750275) is ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate is CCCC(CC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate?
The InChIKey is VXCQXDQQEMEZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO3/c1-3-5-24(28(32)33-4-2)20-21-14-16-31(17-15-21)18-19-34-27(22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h6-13,21,24,27H,3-5,14-20H2,1-2H3.
What are the key properties of ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate?
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate has a molecular weight of 473.60 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate is sourced from PubChem (CID 67750275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).