(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate

C21H21F3N2O3 — CID 4842956

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)15-7-6-8-16(13-15)25-18-10-3-2-9-17(18)20(28)29-14-19(27)26-11-4-1-5-12-26/h2-3,6-10,13,25H,1,4-5,11-12,14H2
InChIKeyPGBRMGMXRMRSND-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.62
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate

(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 4842956) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID4842956
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3/c22-21(23,24)15-7-6-8-16(13-15)25-18-10-3-2-9-17(18)20(28)29-14-19(27)26-11-4-1-5-12-26/h2-3,6-10,13,25H,1,4-5,11-12,14H2
InChIKeyPGBRMGMXRMRSND-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 18204731
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
1-piperidin-1-yl-2-[4-[2-[3-(trifluoromethyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 35615387
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2382911
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 6601288
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 112791453
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate (CID 4842956) is (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate is O=C(OCC(=O)N1CCCCC1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is PGBRMGMXRMRSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-21(23,24)15-7-6-8-16(13-15)25-18-10-3-2-9-17(18)20(28)29-14-19(27)26-11-4-1-5-12-26/h2-3,6-10,13,25H,1,4-5,11-12,14H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate?
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 406.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 4842956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).