tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C19H24BrF3N2O3 — CID 68542321

IUPACtert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(10-15(13)20)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyFYVYSVPRLRRYBX-UHFFFAOYSA-N
MW465.31 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 68542321) has the molecular formula C19H24BrF3N2O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID68542321
Molecular FormulaC19H24BrF3N2O3
Molecular Weight465.31 g/mol
Exact Mass464.09
IUPAC Nametert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(10-15(13)20)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26)
InChIKeyFYVYSVPRLRRYBX-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 51119791
Tert-butyl 4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 33248411
Tert-butyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 67187868
3-(5-Bromo-2-fluoro-phenyl)-3-difluoromethyl-5-oxo-piperazine-1-carboxylic acid tert-butyl ester
CID 67297761
Tert-butyl 4-[(2-bromo-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 68540892
N-[(4-bromophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69278324
tert-Butyl (1-(2-bromo-5-(trifluoromethyl)benzyl)piperidin-4-yl)carbamate
CID 90326448
Tert-butyl 4-(3-bromo-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
CID 122529935
Tert-butyl 4-(2-bromo-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
CID 122530052
Tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 134524257
Tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylamino]-4-methylpiperidine-1-carboxylate
CID 135384479
Tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carboxylate
CID 135385115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 68542321) is tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is FYVYSVPRLRRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF3N2O3/c1-18(2,3)28-17(27)25-8-6-12(7-9-25)16(26)24-11-13-4-5-14(10-15(13)20)19(21,22)23/h4-5,10,12H,6-9,11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 465.31 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-bromo-4-(trifluoromethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 68542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).