4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine

C27H28F2N2O3 — CID 11082239

IUPAC4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2
InChIKeyDRORTRSPMCSAOG-UHFFFAOYSA-N
MW466.53 g/mol
LogP6.28
Rot. Bonds9

About 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine

4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine (PubChem CID 11082239) has the molecular formula C27H28F2N2O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine
PubChem CID11082239
Molecular FormulaC27H28F2N2O3
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2
InChIKeyDRORTRSPMCSAOG-UHFFFAOYSA-N
XLogP6.28
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine?
The IUPAC name of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine (CID 11082239) is 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine?
The canonical SMILES for 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine?
The InChIKey is DRORTRSPMCSAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)34-18-15-20-13-16-30(17-14-20)19-21-1-11-26(12-2-21)31(32)33/h1-12,20,27H,13-19H2.
What are the key properties of 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine?
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[(4-nitrophenyl)methyl]piperidine has a molecular weight of 466.53 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 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-[(4-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 11082239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).