ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate

C22H32F3N3O2 — CID 24781220

IUPACethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H32F3N3O2/c1-2-30-21(29)17-27-10-7-18(8-11-27)6-9-26-12-14-28(15-13-26)20-5-3-4-19(16-20)22(23,24)25/h3-5,16,18H,2,6-15,17H2,1H3
InChIKeyRVXCLPDXTRPJBM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate

ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate (PubChem CID 24781220) has the molecular formula C22H32F3N3O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate
PubChem CID24781220
Molecular FormulaC22H32F3N3O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Nameethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H32F3N3O2/c1-2-30-21(29)17-27-10-7-18(8-11-27)6-9-26-12-14-28(15-13-26)20-5-3-4-19(16-20)22(23,24)25/h3-5,16,18H,2,6-15,17H2,1H3
InChIKeyRVXCLPDXTRPJBM-UHFFFAOYSA-N
XLogP3.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate (CID 24781220) is ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate?
The InChIKey is RVXCLPDXTRPJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O2/c1-2-30-21(29)17-27-10-7-18(8-11-27)6-9-26-12-14-28(15-13-26)20-5-3-4-19(16-20)22(23,24)25/h3-5,16,18H,2,6-15,17H2,1H3.
What are the key properties of ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate?
ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate has a molecular weight of 427.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]acetate is sourced from PubChem (CID 24781220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).