ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C22H22F6N2O2 — CID 18348177

IUPACethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F6N2O2/c1-2-32-20(31)30-13-11-29(12-14-30)19(15-3-7-17(8-4-15)21(23,24)25)16-5-9-18(10-6-16)22(26,27)28/h3-10,19H,2,11-14H2,1H3
InChIKeyUPJKOHRHTOZCDE-UHFFFAOYSA-N
MW460.42 g/mol
LogP5.59
Rot. Bonds4

About ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 18348177) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID18348177
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Nameethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F6N2O2/c1-2-32-20(31)30-13-11-29(12-14-30)19(15-3-7-17(8-4-15)21(23,24)25)16-5-9-18(10-6-16)22(26,27)28/h3-10,19H,2,11-14H2,1H3
InChIKeyUPJKOHRHTOZCDE-UHFFFAOYSA-N
XLogP5.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
CID 54568628
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl 4-[1-(4-aminophenyl)ethyl]piperazine-1-carboxylate
CID 107876844
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl) 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71656887
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 54739380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 18348177) is ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is UPJKOHRHTOZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-2-32-20(31)30-13-11-29(12-14-30)19(15-3-7-17(8-4-15)21(23,24)25)16-5-9-18(10-6-16)22(26,27)28/h3-10,19H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 460.42 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 18348177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).