ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

C23H34F3N3O2 — CID 70683581

IUPACethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H34F3N3O2/c1-2-31-22(30)27-21-8-6-18(7-9-21)10-11-28-12-14-29(15-13-28)17-19-4-3-5-20(16-19)23(24,25)26/h3-5,16,18,21H,2,6-15,17H2,1H3,(H,27,30)
InChIKeyIQAAMALQRNVNHH-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.52
Rot. Bonds7

About ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 70683581) has the molecular formula C23H34F3N3O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID70683581
Molecular FormulaC23H34F3N3O2
Molecular Weight441.54 g/mol
Exact Mass441.26
IUPAC Nameethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H34F3N3O2/c1-2-31-22(30)27-21-8-6-18(7-9-21)10-11-28-12-14-29(15-13-28)17-19-4-3-5-20(16-19)23(24,25)26/h3-5,16,18,21H,2,6-15,17H2,1H3,(H,27,30)
InChIKeyIQAAMALQRNVNHH-UHFFFAOYSA-N
XLogP4.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 70683581) is ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is CCOC(=O)NC1CCC(CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is IQAAMALQRNVNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3O2/c1-2-31-22(30)27-21-8-6-18(7-9-21)10-11-28-12-14-29(15-13-28)17-19-4-3-5-20(16-19)23(24,25)26/h3-5,16,18,21H,2,6-15,17H2,1H3,(H,27,30).
What are the key properties of ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 70683581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).