methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride

C25H32ClF2NO3 — CID 67903111

IUPACmethyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
SMILESCOC(=O)CCCCCN1CCC(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H31F2NO3.ClH/c1-30-24(29)5-3-2-4-16-28-17-14-23(15-18-28)31-25(19-6-10-21(26)11-7-19)20-8-12-22(27)13-9-20;/h6-13,23,25H,2-5,14-18H2,1H3;1H
InChIKeyPBXOBLJVLRHSQQ-UHFFFAOYSA-N
MW467.98 g/mol
LogP5.69
Rot. Bonds10

About methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride

methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride (PubChem CID 67903111) has the molecular formula C25H32ClF2NO3 and a molecular weight of 467.98 g/mol. Its IUPAC name is methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
PubChem CID67903111
Molecular FormulaC25H32ClF2NO3
Molecular Weight467.98 g/mol
Exact Mass467.20
IUPAC Namemethyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
SMILESCOC(=O)CCCCCN1CCC(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C25H31F2NO3.ClH/c1-30-24(29)5-3-2-4-16-28-17-14-23(15-18-28)31-25(19-6-10-21(26)11-7-19)20-8-12-22(27)13-9-20;/h6-13,23,25H,2-5,14-18H2,1H3;1H
InChIKeyPBXOBLJVLRHSQQ-UHFFFAOYSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.69
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

methyl 6-[4-[phenyl-(4-propan-2-ylphenyl)methoxy]piperidin-1-yl]hexanoate
CID 139601779
3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propanoic acid;hydrochloride
CID 67831048
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
7-[4-[(4-ethylphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 139601792
6-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]hexanoic acid;hydrochloride
CID 67903314
N-[2-[3-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
CID 19776704
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676
3-[4-[bis(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 10316907
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
ethyl 4-[4-[phenyl-(4-propylphenyl)methoxy]piperidin-1-yl]butanoate
CID 139601780
ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride?
The IUPAC name of methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride (CID 67903111) is methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride.
What is the SMILES notation for methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride?
The canonical SMILES for methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride is COC(=O)CCCCCN1CCC(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride?
The InChIKey is PBXOBLJVLRHSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3.ClH/c1-30-24(29)5-3-2-4-16-28-17-14-23(15-18-28)31-25(19-6-10-21(26)11-7-19)20-8-12-22(27)13-9-20;/h6-13,23,25H,2-5,14-18H2,1H3;1H.
What are the key properties of methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride?
methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride has a molecular weight of 467.98 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride is sourced from PubChem (CID 67903111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).