ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate

C23H27F3N4O4 — CID 3244533

IUPACethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H27F3N4O4/c1-2-34-22(33)30-8-6-16(7-9-30)27-18-19(21(32)20(18)31)29-12-10-28(11-13-29)17-5-3-4-15(14-17)23(24,25)26/h3-5,14,16,27H,2,6-13H2,1H3
InChIKeyASIXCPYWSDTOJL-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 3244533) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID3244533
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Nameethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C23H27F3N4O4/c1-2-34-22(33)30-8-6-16(7-9-30)27-18-19(21(32)20(18)31)29-12-10-28(11-13-29)17-5-3-4-15(14-17)23(24,25)26/h3-5,14,16,27H,2,6-13H2,1H3
InChIKeyASIXCPYWSDTOJL-UHFFFAOYSA-N
XLogP2.66
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 3244533) is ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is ASIXCPYWSDTOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-2-34-22(33)30-8-6-16(7-9-30)27-18-19(21(32)20(18)31)29-12-10-28(11-13-29)17-5-3-4-15(14-17)23(24,25)26/h3-5,14,16,27H,2,6-13H2,1H3.
What are the key properties of ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 480.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,4-dioxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3244533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).