benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H19F3N4O2 — CID 86671663

IUPACbenzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[N-]=[N+]=NCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)19-7-6-16(13-26-27-25)12-18(19)17-8-10-28(11-9-17)20(29)30-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14H2
InChIKeyUVXNCKOBLJUTQO-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.94
Rot. Bonds5

About benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86671663) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86671663
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Namebenzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[N-]=[N+]=NCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)19-7-6-16(13-26-27-25)12-18(19)17-8-10-28(11-9-17)20(29)30-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14H2
InChIKeyUVXNCKOBLJUTQO-UHFFFAOYSA-N
XLogP5.94
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86671663) is benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is [N-]=[N+]=NCc1ccc(C(F)(F)F)c(C2=CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UVXNCKOBLJUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)19-7-6-16(13-26-27-25)12-18(19)17-8-10-28(11-9-17)20(29)30-14-15-4-2-1-3-5-15/h1-8,12H,9-11,13-14H2.
What are the key properties of benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(azidomethyl)-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).