[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate

C20H21F3N4O3 — CID 59218218

IUPAC[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-24-18(28)13-30-19(29)27-9-7-26(8-10-27)16-5-6-17(25-12-16)14-3-2-4-15(11-14)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3,(H,24,28)
InChIKeyYDLXBELIYONZGZ-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.77
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 59218218) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID59218218
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-24-18(28)13-30-19(29)27-9-7-26(8-10-27)16-5-6-17(25-12-16)14-3-2-4-15(11-14)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3,(H,24,28)
InChIKeyYDLXBELIYONZGZ-UHFFFAOYSA-N
XLogP2.77
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
[2-(methylamino)-2-oxoethyl] N-[2-[4-fluoro-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]carbamate
CID 68575415
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 171471468
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
1-[4-[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]piperazin-1-yl]ethanone
CID 126758520
5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 130453609

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate (CID 59218218) is [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YDLXBELIYONZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-24-18(28)13-30-19(29)27-9-7-26(8-10-27)16-5-6-17(25-12-16)14-3-2-4-15(11-14)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3,(H,24,28).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59218218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).