tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C27H33BrF3N3O3 — CID 90205161

IUPACtert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(CC(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C27H33BrF3N3O3/c1-18(19-5-8-21(28)9-6-19)15-24(35)32-22-10-7-20(23(16-22)27(29,30)31)17-33-11-13-34(14-12-33)25(36)37-26(2,3)4/h5-10,16,18H,11-15,17H2,1-4H3,(H,32,35)
InChIKeyVYKJUYNGKOEWRQ-UHFFFAOYSA-N
MW584.48 g/mol
LogP6.65
Rot. Bonds6

About tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 90205161) has the molecular formula C27H33BrF3N3O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID90205161
Molecular FormulaC27H33BrF3N3O3
Molecular Weight584.48 g/mol
Exact Mass583.17
IUPAC Nametert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(CC(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C27H33BrF3N3O3/c1-18(19-5-8-21(28)9-6-19)15-24(35)32-22-10-7-20(23(16-22)27(29,30)31)17-33-11-13-34(14-12-33)25(36)37-26(2,3)4/h5-10,16,18H,11-15,17H2,1-4H3,(H,32,35)
InChIKeyVYKJUYNGKOEWRQ-UHFFFAOYSA-N
XLogP6.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 144888793
2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 118452108
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 90205161) is tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(CC(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VYKJUYNGKOEWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF3N3O3/c1-18(19-5-8-21(28)9-6-19)15-24(35)32-22-10-7-20(23(16-22)27(29,30)31)17-33-11-13-34(14-12-33)25(36)37-26(2,3)4/h5-10,16,18H,11-15,17H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 584.48 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).