tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate

C18H22BrClF3N3O3 — CID 171919341

IUPACtert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2c(Cl)cc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H22BrClF3N3O3/c1-17(2,3)29-16(28)24-11-4-6-26(7-5-11)15(27)25-14-12(18(21,22)23)8-10(19)9-13(14)20/h8-9,11H,4-7H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZFBGQXSQEZOORK-UHFFFAOYSA-N
MW500.74 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate (PubChem CID 171919341) has the molecular formula C18H22BrClF3N3O3 and a molecular weight of 500.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
PubChem CID171919341
Molecular FormulaC18H22BrClF3N3O3
Molecular Weight500.74 g/mol
Exact Mass499.05
IUPAC Nametert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)Nc2c(Cl)cc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H22BrClF3N3O3/c1-17(2,3)29-16(28)24-11-4-6-26(7-5-11)15(27)25-14-12(18(21,22)23)8-10(19)9-13(14)20/h8-9,11H,4-7H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZFBGQXSQEZOORK-UHFFFAOYSA-N
XLogP5.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
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tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
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tert-butyl N-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]carbamate
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4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
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tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
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1-[4-(4-bromo-2,6-dichloroanilino)piperidin-1-yl]ethanone
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tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate (CID 171919341) is tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)Nc2c(Cl)cc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
The InChIKey is ZFBGQXSQEZOORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrClF3N3O3/c1-17(2,3)29-16(28)24-11-4-6-26(7-5-11)15(27)25-14-12(18(21,22)23)8-10(19)9-13(14)20/h8-9,11H,4-7H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 500.74 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171919341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).