tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate

C25H32F3N3O2 — CID 130303205

IUPACtert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O2/c1-24(2,3)33-23(32)29-12-11-19-9-10-22(21(17-19)25(26,27)28)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-10,17H,11-16,18H2,1-3H3,(H,29,32)
InChIKeyPFOIKWKDYGYSQI-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 130303205) has the molecular formula C25H32F3N3O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID130303205
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Nametert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O2/c1-24(2,3)33-23(32)29-12-11-19-9-10-22(21(17-19)25(26,27)28)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-10,17H,11-16,18H2,1-3H3,(H,29,32)
InChIKeyPFOIKWKDYGYSQI-UHFFFAOYSA-N
XLogP5.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175195165
tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
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tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
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tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
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tert-butyl N-[1-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
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tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
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N-[2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate (CID 130303205) is tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is PFOIKWKDYGYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c1-24(2,3)33-23(32)29-12-11-19-9-10-22(21(17-19)25(26,27)28)31-15-13-30(14-16-31)18-20-7-5-4-6-8-20/h4-10,17H,11-16,18H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-benzylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 130303205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).