[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate

C18H22BrF3N2O3 — CID 174544278

IUPAC[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-17(2,3)16(26)27-24-8-6-11(7-9-24)15(25)23-14-5-4-12(10-13(14)19)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25)
InChIKeyVKQMJXHFOHDMCY-UHFFFAOYSA-N
MW451.28 g/mol
LogP4.62
Rot. Bonds3

About [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174544278) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174544278
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Name[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H22BrF3N2O3/c1-17(2,3)16(26)27-24-8-6-11(7-9-24)15(25)23-14-5-4-12(10-13(14)19)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25)
InChIKeyVKQMJXHFOHDMCY-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[[5-(aminomethyl)-2-bromo-4-chlorophenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174504323
N-(2,4-dibromophenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55528235
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
[4-[[4-(aminomethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174932806
5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 67175276
methyl 4-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 113008293
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 87046246
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102
1-(2,2-dimethylpropanoyl)-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 33228480
1-(4-tert-butylbenzoyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 126059758
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417

Frequently Asked Questions

What is the IUPAC name of [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174544278) is [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VKQMJXHFOHDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O3/c1-17(2,3)16(26)27-24-8-6-11(7-9-24)15(25)23-14-5-4-12(10-13(14)19)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25).
What are the key properties of [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 451.28 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174544278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).