tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate

C18H22BrF3N2O4 — CID 171390378

IUPACtert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2c(Br)cccc2OC(F)(F)F)C1
InChIInChI=1S/C18H22BrF3N2O4/c1-17(2,3)28-16(26)23-11-6-5-9-24(10-11)15(25)14-12(19)7-4-8-13(14)27-18(20,21)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,23,26)
InChIKeyCTBLIYMQIXSOMA-UHFFFAOYSA-N
MW467.28 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate (PubChem CID 171390378) has the molecular formula C18H22BrF3N2O4 and a molecular weight of 467.28 g/mol. Its IUPAC name is tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
PubChem CID171390378
Molecular FormulaC18H22BrF3N2O4
Molecular Weight467.28 g/mol
Exact Mass466.07
IUPAC Nametert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2c(Br)cccc2OC(F)(F)F)C1
InChIInChI=1S/C18H22BrF3N2O4/c1-17(2,3)28-16(26)23-11-6-5-9-24(10-11)15(25)14-12(19)7-4-8-13(14)27-18(20,21)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,23,26)
InChIKeyCTBLIYMQIXSOMA-UHFFFAOYSA-N
XLogP4.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
CID 169452069
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]carbamate
CID 47065724
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate (CID 171390378) is tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)c2c(Br)cccc2OC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate?
The InChIKey is CTBLIYMQIXSOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O4/c1-17(2,3)28-16(26)23-11-6-5-9-24(10-11)15(25)14-12(19)7-4-8-13(14)27-18(20,21)22/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate has a molecular weight of 467.28 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171390378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).