tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H29BrF3N3O4 — CID 90203928

IUPACtert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)COc3ccc(Br)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H29BrF3N3O4/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)15-17-4-7-19(14-21(17)25(27,28)29)30-22(33)16-35-20-8-5-18(26)6-9-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,30,33)
InChIKeyLQMSGJOHDRXDIT-UHFFFAOYSA-N
MW572.42 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 90203928) has the molecular formula C25H29BrF3N3O4 and a molecular weight of 572.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID90203928
Molecular FormulaC25H29BrF3N3O4
Molecular Weight572.42 g/mol
Exact Mass571.13
IUPAC Nametert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)COc3ccc(Br)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H29BrF3N3O4/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)15-17-4-7-19(14-21(17)25(27,28)29)30-22(33)16-35-20-8-5-18(26)6-9-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,30,33)
InChIKeyLQMSGJOHDRXDIT-UHFFFAOYSA-N
XLogP5.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90205161
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 144640707
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 144640753
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[(Z)-1-iminobut-2-en-2-yl]phenoxy]acetamide
CID 144640729
5-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-N-methylpyridine-2-carboxamide
CID 127051998
4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 144888793
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
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
tert-butyl 3-[[2-[4-bromo-3-(trifluoromethyl)phenoxy]acetyl]amino]azetidine-1-carboxylate
CID 155293583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 90203928) is tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(NC(=O)COc3ccc(Br)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LQMSGJOHDRXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrF3N3O4/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)15-17-4-7-19(14-21(17)25(27,28)29)30-22(33)16-35-20-8-5-18(26)6-9-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 572.42 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90203928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).