ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate

C29H39F2NO3 — CID 19094159

IUPACethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H39F2NO3/c1-2-34-28(33)8-6-4-3-5-7-23-17-19-32(20-18-23)21-22-35-29(24-9-13-26(30)14-10-24)25-11-15-27(31)16-12-25/h9-16,23,29H,2-8,17-22H2,1H3
InChIKeyMJKKZZBADUKRMS-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.69
Rot. Bonds14

About ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate

ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate (PubChem CID 19094159) has the molecular formula C29H39F2NO3 and a molecular weight of 487.63 g/mol. Its IUPAC name is ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
PubChem CID19094159
Molecular FormulaC29H39F2NO3
Molecular Weight487.63 g/mol
Exact Mass487.29
IUPAC Nameethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H39F2NO3/c1-2-34-28(33)8-6-4-3-5-7-23-17-19-32(20-18-23)21-22-35-29(24-9-13-26(30)14-10-24)25-11-15-27(31)16-12-25/h9-16,23,29H,2-8,17-22H2,1H3
InChIKeyMJKKZZBADUKRMS-UHFFFAOYSA-N
XLogP6.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octanoic acid
CID 67750378
ethyl 8-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]octa-2,4-dienoate
CID 54062144
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methyl]pentanoate
CID 67750275
ethyl 3-[4-[3-[(4-fluorophenyl)-phenylmethoxy]propyl]piperazin-1-yl]propanoate;dihydrochloride
CID 70625738
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
CID 54402672
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine-4-carboxylic acid
CID 139851809
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
CID 67903111
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
ethyl 2-[(3S,4R)-1-[4-[(4-fluorophenyl)-phenylmethoxy]butyl]-3-methylpiperidin-4-yl]acetate
CID 10646821
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methyl]piperidine
CID 11016872

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate?
The IUPAC name of ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate (CID 19094159) is ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate.
What is the SMILES notation for ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate?
The canonical SMILES for ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate is CCOC(=O)CCCCCCC1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate?
The InChIKey is MJKKZZBADUKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2NO3/c1-2-34-28(33)8-6-4-3-5-7-23-17-19-32(20-18-23)21-22-35-29(24-9-13-26(30)14-10-24)25-11-15-27(31)16-12-25/h9-16,23,29H,2-8,17-22H2,1H3.
What are the key properties of ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate?
ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate has a molecular weight of 487.63 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate is sourced from PubChem (CID 19094159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).