[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate

C21H24F3N3O3 — CID 67440204

IUPAC[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C21H24F3N3O3/c1-2-29-19(28)30-20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-14,25H2,1H3
InChIKeyJOVARWHCQKHYEG-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.23
Rot. Bonds5

About [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate

[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate (PubChem CID 67440204) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate
PubChem CID67440204
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1
InChIInChI=1S/C21H24F3N3O3/c1-2-29-19(28)30-20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-14,25H2,1H3
InChIKeyJOVARWHCQKHYEG-UHFFFAOYSA-N
XLogP4.23
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate (CID 67440204) is [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate is CCOC(=O)OC1(c2ccccc2)CCN(c2nc(C(F)(F)F)ccc2CN)CC1.
What is the InChIKey of [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate?
The InChIKey is JOVARWHCQKHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-2-29-19(28)30-20(16-6-4-3-5-7-16)10-12-27(13-11-20)18-15(14-25)8-9-17(26-18)21(22,23)24/h3-9H,2,10-14,25H2,1H3.
What are the key properties of [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate?
[1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate has a molecular weight of 423.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-4-phenylpiperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 67440204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).