tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate

C23H33BrF3N3O2 — CID 171661958

IUPACtert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Br)cc2CN2CCCC(C(F)(F)F)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrF3N3O2/c1-16-13-29(10-11-30(16)21(31)32-22(2,3)4)20-8-7-19(24)12-17(20)14-28-9-5-6-18(15-28)23(25,26)27/h7-8,12,16,18H,5-6,9-11,13-15H2,1-4H3
InChIKeyFUVQGDOEFSHWDW-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171661958) has the molecular formula C23H33BrF3N3O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
PubChem CID171661958
Molecular FormulaC23H33BrF3N3O2
Molecular Weight520.43 g/mol
Exact Mass519.17
IUPAC Nametert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(Br)cc2CN2CCCC(C(F)(F)F)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrF3N3O2/c1-16-13-29(10-11-30(16)21(31)32-22(2,3)4)20-8-7-19(24)12-17(20)14-28-9-5-6-18(15-28)23(25,26)27/h7-8,12,16,18H,5-6,9-11,13-15H2,1-4H3
InChIKeyFUVQGDOEFSHWDW-UHFFFAOYSA-N
XLogP5.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 170453833
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-[2-(methoxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164550
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate (CID 171661958) is tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ccc(Br)cc2CN2CCCC(C(F)(F)F)C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is FUVQGDOEFSHWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrF3N3O2/c1-16-13-29(10-11-30(16)21(31)32-22(2,3)4)20-8-7-19(24)12-17(20)14-28-9-5-6-18(15-28)23(25,26)27/h7-8,12,16,18H,5-6,9-11,13-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).