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

C20H21F2NO2 — CID 4782335

IUPACmethyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c1-25-20(24)16-10-12-23(13-11-16)19(14-2-6-17(21)7-3-14)15-4-8-18(22)9-5-15/h2-9,16,19H,10-13H2,1H3
InChIKeyXRUDIADKMKEWCF-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.94
Rot. Bonds4

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

methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 4782335) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID4782335
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Namemethyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2NO2/c1-25-20(24)16-10-12-23(13-11-16)19(14-2-6-17(21)7-3-14)15-4-8-18(22)9-5-15/h2-9,16,19H,10-13H2,1H3
InChIKeyXRUDIADKMKEWCF-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate (CID 4782335) is methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is XRUDIADKMKEWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-25-20(24)16-10-12-23(13-11-16)19(14-2-6-17(21)7-3-14)15-4-8-18(22)9-5-15/h2-9,16,19H,10-13H2,1H3.
What are the key properties of methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 4782335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).