ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride

C30H34ClF2NO4 — CID 45259377

IUPACethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C30H33F2NO4.ClH/c1-2-36-29(34)22-4-14-28(15-5-22)37-21-3-18-33-19-16-25(17-20-33)30(35,23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24;/h4-15,25,35H,2-3,16-21H2,1H3;1H
InChIKeyMFIUJSFVBYSORD-UHFFFAOYSA-N
MW546.05 g/mol
LogP5.98
Rot. Bonds10

About ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride

ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride (PubChem CID 45259377) has the molecular formula C30H34ClF2NO4 and a molecular weight of 546.05 g/mol. Its IUPAC name is ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride
PubChem CID45259377
Molecular FormulaC30H34ClF2NO4
Molecular Weight546.05 g/mol
Exact Mass545.21
IUPAC Nameethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C30H33F2NO4.ClH/c1-2-36-29(34)22-4-14-28(15-5-22)37-21-3-18-33-19-16-25(17-20-33)30(35,23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24;/h4-15,25,35H,2-3,16-21H2,1H3;1H
InChIKeyMFIUJSFVBYSORD-UHFFFAOYSA-N
XLogP5.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride (CID 45259377) is ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride is CCOC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride?
The InChIKey is MFIUJSFVBYSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4.ClH/c1-2-36-29(34)22-4-14-28(15-5-22)37-21-3-18-33-19-16-25(17-20-33)30(35,23-6-10-26(31)11-7-23)24-8-12-27(32)13-9-24;/h4-15,25,35H,2-3,16-21H2,1H3;1H.
What are the key properties of ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride?
ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride has a molecular weight of 546.05 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate;hydrochloride is sourced from PubChem (CID 45259377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).