4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid

C33H35F2NO5 — CID 11592175

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid
SMILESFc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C31H33F2NO.C2H2O4/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24;3-1(4)2(5)6/h1-4,7-14,21,23,31H,5-6,15-20,22H2;(H,3,4)(H,5,6)
InChIKeyGEBDYHRDARRAJZ-UHFFFAOYSA-N
MW563.64 g/mol
LogP6.36
Rot. Bonds8

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid (PubChem CID 11592175) has the molecular formula C33H35F2NO5 and a molecular weight of 563.64 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid
PubChem CID11592175
Molecular FormulaC33H35F2NO5
Molecular Weight563.64 g/mol
Exact Mass563.25
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid
SMILESFc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C31H33F2NO.C2H2O4/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24;3-1(4)2(5)6/h1-4,7-14,21,23,31H,5-6,15-20,22H2;(H,3,4)(H,5,6)
InChIKeyGEBDYHRDARRAJZ-UHFFFAOYSA-N
XLogP6.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid (CID 11592175) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid is Fc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid?
The InChIKey is GEBDYHRDARRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO.C2H2O4/c32-29-11-7-26(8-12-29)31(27-9-13-30(33)14-10-27)35-20-17-23-15-18-34(19-16-23)22-24-5-6-25-3-1-2-4-28(25)21-24;3-1(4)2(5)6/h1-4,7-14,21,23,31H,5-6,15-20,22H2;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid has a molecular weight of 563.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine;oxalic acid is sourced from PubChem (CID 11592175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).