ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate

C21H26F3N3O4 — CID 24793146

IUPACethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C21H26F3N3O4/c1-2-31-20(30)26-10-8-25(9-11-26)19(29)16-6-7-18(28)27(14-16)13-15-4-3-5-17(12-15)21(22,23)24/h3-5,12,16H,2,6-11,13-14H2,1H3
InChIKeySJOMEMYRDKXHLV-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.74
Rot. Bonds4

About ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 24793146) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID24793146
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Nameethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C21H26F3N3O4/c1-2-31-20(30)26-10-8-25(9-11-26)19(29)16-6-7-18(28)27(14-16)13-15-4-3-5-17(12-15)21(22,23)24/h3-5,12,16H,2,6-11,13-14H2,1H3
InChIKeySJOMEMYRDKXHLV-UHFFFAOYSA-N
XLogP2.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate (CID 24793146) is ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is SJOMEMYRDKXHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-2-31-20(30)26-10-8-25(9-11-26)19(29)16-6-7-18(28)27(14-16)13-15-4-3-5-17(12-15)21(22,23)24/h3-5,12,16H,2,6-11,13-14H2,1H3.
What are the key properties of ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 24793146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).