[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C20H18BrF3N2O3 — CID 24980185

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H18BrF3N2O3/c21-16-3-1-2-14(10-16)17(27)12-29-19(28)13-6-8-26(9-7-13)18-5-4-15(11-25-18)20(22,23)24/h1-5,10-11,13H,6-9,12H2
InChIKeyAFAKMQIMUAKOJK-UHFFFAOYSA-N
MW471.27 g/mol
LogP4.51
Rot. Bonds5

About [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24980185) has the molecular formula C20H18BrF3N2O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24980185
Molecular FormulaC20H18BrF3N2O3
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1
InChIInChI=1S/C20H18BrF3N2O3/c21-16-3-1-2-14(10-16)17(27)12-29-19(28)13-6-8-26(9-7-13)18-5-4-15(11-25-18)20(22,23)24/h1-5,10-11,13H,6-9,12H2
InChIKeyAFAKMQIMUAKOJK-UHFFFAOYSA-N
XLogP4.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24980185) is [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is AFAKMQIMUAKOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O3/c21-16-3-1-2-14(10-16)17(27)12-29-19(28)13-6-8-26(9-7-13)18-5-4-15(11-25-18)20(22,23)24/h1-5,10-11,13H,6-9,12H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 471.27 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24980185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).