(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid

C31H35F2NO6 — CID 11620990

IUPAC(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H33F2NO2.C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m0./s1
InChIKeyJNVMCWLQXGNYMA-JCOPYZAKSA-N
MW555.62 g/mol
LogP5.45
Rot. Bonds10

About (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid

(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid (PubChem CID 11620990) has the molecular formula C31H35F2NO6 and a molecular weight of 555.62 g/mol. Its IUPAC name is (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid.

Molecular Properties

Compound Name(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid
PubChem CID11620990
Molecular FormulaC31H35F2NO6
Molecular Weight555.62 g/mol
Exact Mass555.24
IUPAC Name(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H33F2NO2.C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m0./s1
InChIKeyJNVMCWLQXGNYMA-JCOPYZAKSA-N
XLogP5.45
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid?
The IUPAC name of (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid (CID 11620990) is (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid.
What is the SMILES notation for (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid?
The canonical SMILES for (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid is O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid?
The InChIKey is JNVMCWLQXGNYMA-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H33F2NO2.C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-21-17-22-14-18-32(19-15-22)20-16-28(33)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m0./s1.
What are the key properties of (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid?
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid has a molecular weight of 555.62 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-1-phenylpropan-1-ol;oxalic acid is sourced from PubChem (CID 11620990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).