methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate

C23H27F2NO2 — CID 21019978

IUPACmethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27F2NO2/c1-28-23(27)22-6-2-3-15-26(22)16-4-5-21(17-7-11-19(24)12-8-17)18-9-13-20(25)14-10-18/h7-14,21-22H,2-6,15-16H2,1H3
InChIKeyLWALYCFKXRPUEZ-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.90
Rot. Bonds7

About methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate

methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate (PubChem CID 21019978) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate
PubChem CID21019978
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Namemethyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H27F2NO2/c1-28-23(27)22-6-2-3-15-26(22)16-4-5-21(17-7-11-19(24)12-8-17)18-9-13-20(25)14-10-18/h7-14,21-22H,2-6,15-16H2,1H3
InChIKeyLWALYCFKXRPUEZ-UHFFFAOYSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate (CID 21019978) is methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate?
The InChIKey is LWALYCFKXRPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-28-23(27)22-6-2-3-15-26(22)16-4-5-21(17-7-11-19(24)12-8-17)18-9-13-20(25)14-10-18/h7-14,21-22H,2-6,15-16H2,1H3.
What are the key properties of methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate?
methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4,4-bis(4-fluorophenyl)butyl]piperidine-2-carboxylate is sourced from PubChem (CID 21019978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).