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

C31H35F2NO6 — CID 11548537

IUPAC(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H33F2NO2.C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m1./s1
InChIKeyLMAWVKHKZVLUQO-LNLSOMNWSA-N
MW555.62 g/mol
LogP4.93
Rot. Bonds10

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

(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid (PubChem CID 11548537) has the molecular formula C31H35F2NO6 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
PubChem CID11548537
Molecular FormulaC31H35F2NO6
Molecular Weight555.62 g/mol
Exact Mass555.24
IUPAC Name(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H33F2NO2.C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m1./s1
InChIKeyLMAWVKHKZVLUQO-LNLSOMNWSA-N
XLogP4.93
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 54.93
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 (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid?
The IUPAC name of (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid (CID 11548537) is (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid.
What is the SMILES notation for (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid?
The canonical SMILES for (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid is O=C(O)C(=O)O.O[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid?
The InChIKey is LMAWVKHKZVLUQO-LNLSOMNWSA-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)34-19-16-22-14-17-32(18-15-22)21-28(33)20-23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,28-29,33H,14-21H2;(H,3,4)(H,5,6)/t28-;/m1./s1.
What are the key properties of (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid?
(2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid has a molecular weight of 555.62 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-ol;oxalic acid is sourced from PubChem (CID 11548537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).