(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C19H26F3N3O4 — CID 6736749

IUPAC(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N3O4/c1-2-28-17(26)6-4-3-5-13-29-18(27)25-11-9-24(10-12-25)16-8-7-15(14-23-16)19(20,21)22/h7-8,14H,2-6,9-13H2,1H3
InChIKeyJXPHBKQCZCJYCH-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.48
Rot. Bonds8

About (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6736749) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6736749
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H26F3N3O4/c1-2-28-17(26)6-4-3-5-13-29-18(27)25-11-9-24(10-12-25)16-8-7-15(14-23-16)19(20,21)22/h7-8,14H,2-6,9-13H2,1H3
InChIKeyJXPHBKQCZCJYCH-UHFFFAOYSA-N
XLogP3.48
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
4-Oxo-4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanoic acid
CID 2741588
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
2,2-Dimethyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one
CID 2741559
3,3-diethyl-5-(2-(4-(pyridin-2-yl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274343
US9802924, Entry 35
CID 86272898
[1-[5-(Trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487397
[1-[4-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487566
[1-[5-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487833
[1-[5-(Trifluoromethyl)pyridin-2-yl]azetidin-3-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487916
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487966
[1-[3-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89488489

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6736749) is (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)CCCCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JXPHBKQCZCJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-2-28-17(26)6-4-3-5-13-29-18(27)25-11-9-24(10-12-25)16-8-7-15(14-23-16)19(20,21)22/h7-8,14H,2-6,9-13H2,1H3.
What are the key properties of (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
(6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-6-oxohexyl) 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6736749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).