ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate

C20H26F3N3O3 — CID 24793135

IUPACethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-12-10-24(11-13-25)15-6-5-9-26(14-15)18(27)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyUOCMWOLPDUXYGP-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.08
Rot. Bonds3

About ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 24793135) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID24793135
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Nameethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-12-10-24(11-13-25)15-6-5-9-26(14-15)18(27)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,15H,2,5-6,9-14H2,1H3
InChIKeyUOCMWOLPDUXYGP-UHFFFAOYSA-N
XLogP3.08
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate (CID 24793135) is ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1.
What is the InChIKey of ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is UOCMWOLPDUXYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-2-29-19(28)25-12-10-24(11-13-25)15-6-5-9-26(14-15)18(27)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,15H,2,5-6,9-14H2,1H3.
What are the key properties of ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 24793135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).