tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate

C19H23F3N2O4 — CID 21136189

IUPACtert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(27)24-10-8-23(9-11-24)14-6-4-13(5-7-14)15(25)12-16(26)19(20,21)22/h4-7H,8-12H2,1-3H3
InChIKeyKMGHHBPGAANEEY-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate (PubChem CID 21136189) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
PubChem CID21136189
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(27)24-10-8-23(9-11-24)14-6-4-13(5-7-14)15(25)12-16(26)19(20,21)22/h4-7H,8-12H2,1-3H3
InChIKeyKMGHHBPGAANEEY-UHFFFAOYSA-N
XLogP3.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 21136190
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tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
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CID 156798550
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CID 102191974
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817
tert-butyl 4-[4-[(1-ethylpiperidin-4-yl)carbamothioyl]phenyl]piperazine-1-carboxylate
CID 54073711
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate (CID 21136189) is tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate?
The InChIKey is KMGHHBPGAANEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-18(2,3)28-17(27)24-10-8-23(9-11-24)14-6-4-13(5-7-14)15(25)12-16(26)19(20,21)22/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 21136189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).