4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid

C32H37F2NO5 — CID 11504963

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid
SMILESC[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C30H35F2NO.C2H2O4/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27;3-1(4)2(5)6/h2-14,23-24,30H,15-22H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyWOORERZMTSEMTL-BQAIUKQQSA-N
MW553.65 g/mol
LogP6.52
Rot. Bonds10

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid (PubChem CID 11504963) has the molecular formula C32H37F2NO5 and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid
PubChem CID11504963
Molecular FormulaC32H37F2NO5
Molecular Weight553.65 g/mol
Exact Mass553.26
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid
SMILESC[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C30H35F2NO.C2H2O4/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27;3-1(4)2(5)6/h2-14,23-24,30H,15-22H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1
InChIKeyWOORERZMTSEMTL-BQAIUKQQSA-N
XLogP6.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 56.52
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-[(3S)-3-phenylbutyl]piperidine;oxalic acid?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid (CID 11504963) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid is C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid?
The InChIKey is WOORERZMTSEMTL-BQAIUKQQSA-N. The full InChI is InChI=1S/C30H35F2NO.C2H2O4/c1-23(25-5-3-2-4-6-25)15-19-33-20-16-24(17-21-33)18-22-34-30(26-7-11-28(31)12-8-26)27-9-13-29(32)14-10-27;3-1(4)2(5)6/h2-14,23-24,30H,15-22H2,1H3;(H,3,4)(H,5,6)/t23-;/m0./s1.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(3S)-3-phenylbutyl]piperidine;oxalic acid has a molecular weight of 553.65 g/mol, XLogP of 6.52, 10 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-[(3S)-3-phenylbutyl]piperidine;oxalic acid is sourced from PubChem (CID 11504963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).