tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate

C24H29F3N2O2 — CID 68930332

IUPACtert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-21(30)17-28-13-15-29(16-14-28)22(18-7-5-4-6-8-18)19-9-11-20(12-10-19)24(25,26)27/h4-12,22H,13-17H2,1-3H3
InChIKeyBMCAKOKUUQRCDA-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 68930332) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate
PubChem CID68930332
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H29F3N2O2/c1-23(2,3)31-21(30)17-28-13-15-29(16-14-28)22(18-7-5-4-6-8-18)19-9-11-20(12-10-19)24(25,26)27/h4-12,22H,13-17H2,1-3H3
InChIKeyBMCAKOKUUQRCDA-UHFFFAOYSA-N
XLogP4.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate (CID 68930332) is tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is BMCAKOKUUQRCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-23(2,3)31-21(30)17-28-13-15-29(16-14-28)22(18-7-5-4-6-8-18)19-9-11-20(12-10-19)24(25,26)27/h4-12,22H,13-17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 434.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 68930332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).