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

C21H22F3N3O3 — CID 9104642

IUPAC[2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)17-6-7-18(25-13-17)27-10-8-16(9-11-27)20(29)30-14-19(28)26-12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,26,28)
InChIKeyCYPPMHAFKOOMSO-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.18
Rot. Bonds6

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

[2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9104642) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9104642
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)17-6-7-18(25-13-17)27-10-8-16(9-11-27)20(29)30-14-19(28)26-12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,26,28)
InChIKeyCYPPMHAFKOOMSO-UHFFFAOYSA-N
XLogP3.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9104642) is [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is CYPPMHAFKOOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)17-6-7-18(25-13-17)27-10-8-16(9-11-27)20(29)30-14-19(28)26-12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,26,28).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9104642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).