4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid

C32H35F2NO5 — CID 11599257

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid
SMILESFc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C30H33F2NO.C2H2O4/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,26,29-30H,14-21H2;(H,3,4)(H,5,6)/t26-,29-;/m1./s1
InChIKeyKGRXCESVCIYMSX-OVWBULDYSA-N
MW551.63 g/mol
LogP6.13
Rot. Bonds9

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid (PubChem CID 11599257) has the molecular formula C32H35F2NO5 and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid
PubChem CID11599257
Molecular FormulaC32H35F2NO5
Molecular Weight551.63 g/mol
Exact Mass551.25
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid
SMILESFc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C30H33F2NO.C2H2O4/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,26,29-30H,14-21H2;(H,3,4)(H,5,6)/t26-,29-;/m1./s1
InChIKeyKGRXCESVCIYMSX-OVWBULDYSA-N
XLogP6.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.13
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-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid (CID 11599257) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid is Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid?
The InChIKey is KGRXCESVCIYMSX-OVWBULDYSA-N. The full InChI is InChI=1S/C30H33F2NO.C2H2O4/c31-27-10-6-24(7-11-27)30(25-8-12-28(32)13-9-25)34-19-16-22-14-17-33(18-15-22)21-26-20-29(26)23-4-2-1-3-5-23;3-1(4)2(5)6/h1-13,22,26,29-30H,14-21H2;(H,3,4)(H,5,6)/t26-,29-;/m1./s1.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid has a molecular weight of 551.63 g/mol, XLogP of 6.13, 9 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-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperidine;oxalic acid is sourced from PubChem (CID 11599257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).