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

C22H23F3N2O3 — CID 8933132

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-2-15-3-5-16(6-4-15)19(28)14-30-21(29)17-9-11-27(12-10-17)20-8-7-18(13-26-20)22(23,24)25/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyQQCRJICKNSOSLM-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.31
Rot. Bonds6

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

[2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 8933132) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID8933132
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H23F3N2O3/c1-2-15-3-5-16(6-4-15)19(28)14-30-21(29)17-9-11-27(12-10-17)20-8-7-18(13-26-20)22(23,24)25/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyQQCRJICKNSOSLM-UHFFFAOYSA-N
XLogP4.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 8933132) is [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CCc1ccc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is QQCRJICKNSOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-2-15-3-5-16(6-4-15)19(28)14-30-21(29)17-9-11-27(12-10-17)20-8-7-18(13-26-20)22(23,24)25/h3-8,13,17H,2,9-12,14H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 8933132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).