4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate

C24H33F3N2O5 — CID 162592310

IUPAC4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(CC(=O)C(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C24H33F3N2O5/c1-22(2,3)34-21(32)29-13-11-28(12-14-29)20(31)33-19(24(25,26)27)18(30)16-23(4,5)15-17-9-7-6-8-10-17/h6-10,19H,11-16H2,1-5H3
InChIKeyVVCKOZUOMVFYOC-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.83
Rot. Bonds6

About 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 162592310) has the molecular formula C24H33F3N2O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID162592310
Molecular FormulaC24H33F3N2O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(CC(=O)C(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C24H33F3N2O5/c1-22(2,3)34-21(32)29-13-11-28(12-14-29)20(31)33-19(24(25,26)27)18(30)16-23(4,5)15-17-9-7-6-8-10-17/h6-10,19H,11-16H2,1-5H3
InChIKeyVVCKOZUOMVFYOC-UHFFFAOYSA-N
XLogP4.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
(1,1,1-trifluoro-4,4-dimethyl-3-oxo-5-phenylpentan-2-yl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 123582518
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
CID 58786686
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate (CID 162592310) is 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate is CC(C)(CC(=O)C(OC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate?
The InChIKey is VVCKOZUOMVFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O5/c1-22(2,3)34-21(32)29-13-11-28(12-14-29)20(31)33-19(24(25,26)27)18(30)16-23(4,5)15-17-9-7-6-8-10-17/h6-10,19H,11-16H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 486.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(1,1,1-trifluoro-5,5-dimethyl-3-oxo-6-phenylhexan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 162592310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).