benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

C20H21ClF2N2O3 — CID 164734672

IUPACbenzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCOc1ncc(C2CN(C(=O)OCc3ccccc3)CCC2(F)F)cc1CCl
InChIInChI=1S/C20H21ClF2N2O3/c1-27-18-15(10-21)9-16(11-24-18)17-12-25(8-7-20(17,22)23)19(26)28-13-14-5-3-2-4-6-14/h2-6,9,11,17H,7-8,10,12-13H2,1H3
InChIKeyMPLMDNWVSSXTKX-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.59
Rot. Bonds5

About benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate

benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 164734672) has the molecular formula C20H21ClF2N2O3 and a molecular weight of 410.85 g/mol. Its IUPAC name is benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID164734672
Molecular FormulaC20H21ClF2N2O3
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Namebenzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCOc1ncc(C2CN(C(=O)OCc3ccccc3)CCC2(F)F)cc1CCl
InChIInChI=1S/C20H21ClF2N2O3/c1-27-18-15(10-21)9-16(11-24-18)17-12-25(8-7-20(17,22)23)19(26)28-13-14-5-3-2-4-6-14/h2-6,9,11,17H,7-8,10,12-13H2,1H3
InChIKeyMPLMDNWVSSXTKX-UHFFFAOYSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate (CID 164734672) is benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is COc1ncc(C2CN(C(=O)OCc3ccccc3)CCC2(F)F)cc1CCl.
What is the InChIKey of benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is MPLMDNWVSSXTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3/c1-27-18-15(10-21)9-16(11-24-18)17-12-25(8-7-20(17,22)23)19(26)28-13-14-5-3-2-4-6-14/h2-6,9,11,17H,7-8,10,12-13H2,1H3.
What are the key properties of benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate?
benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 410.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-(chloromethyl)-6-methoxy-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 164734672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).