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

C33H38F2N2O9 — CID 11650366

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

(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid (PubChem CID 11650366) has the molecular formula C33H38F2N2O9 and a molecular weight of 644.67 g/mol. Its IUPAC name is (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid
• PubChem CID: 11650366
• Molecular Formula: C33H38F2N2O9
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.25
• IUPAC Name: (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid
• SMILES: N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C29H34F2N2O.2C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-33(18-15-22)21-28(32)20-23-4-2-1-3-5-23;2*3-1(4)2(5)6/h1-13,22,28-29H,14-21,32H2;2*(H,3,4)(H,5,6)/t28-;;/m0../s1
• InChIKey: XQOCAAJLFFVLEP-ZXVJYWQYSA-N
• XLogP: 4.05
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid?

The IUPAC name of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid (CID 11650366) is (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid.

What is the SMILES notation for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid?

The canonical SMILES for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid is N[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid?

The InChIKey is XQOCAAJLFFVLEP-ZXVJYWQYSA-N. The full InChI is InChI=1S/C29H34F2N2O.2C2H2O4/c30-26-10-6-24(7-11-26)29(25-8-12-27(31)13-9-25)34-19-16-22-14-17-33(18-15-22)21-28(32)20-23-4-2-1-3-5-23;2*3-1(4)2(5)6/h1-13,22,28-29H,14-21,32H2;2*(H,3,4)(H,5,6)/t28-;;/m0../s1.

What are the key properties of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid?

(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid has a molecular weight of 644.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid is sourced from PubChem (CID 11650366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).