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

C20H26F3N3O3 — CID 9103882

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)15-6-7-17(24-12-15)26-10-8-14(9-11-26)19(28)29-13-18(27)25-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,25,27)
InChIKeyTUWJRVLPWVORSR-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.31
Rot. Bonds5

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

[2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9103882) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9103882
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCCCC1
InChIInChI=1S/C20H26F3N3O3/c21-20(22,23)15-6-7-17(24-12-15)26-10-8-14(9-11-26)19(28)29-13-18(27)25-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,25,27)
InChIKeyTUWJRVLPWVORSR-UHFFFAOYSA-N
XLogP3.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9103882) is [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is TUWJRVLPWVORSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c21-20(22,23)15-6-7-17(24-12-15)26-10-8-14(9-11-26)19(28)29-13-18(27)25-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,25,27).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9103882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).