tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

C33H43Br2F3N4O6 — CID 167652332

IUPACtert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)nc2)C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O3.C16H21BrN2O3/c1-15(2,3)26-14(24)23-8-6-11(7-9-23)16(25,17(19,20)21)12-4-5-13(18)22-10-12;1-16(2,3)22-15(21)19-8-6-11(7-9-19)14(20)12-4-5-13(17)18-10-12/h4-5,10-11,25H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3
InChIKeyQTHHLPOGGWXFPJ-UHFFFAOYSA-N
MW808.53 g/mol
LogP7.91
Rot. Bonds4

About tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 167652332) has the molecular formula C33H43Br2F3N4O6 and a molecular weight of 808.53 g/mol. Its IUPAC name is tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
PubChem CID167652332
Molecular FormulaC33H43Br2F3N4O6
Molecular Weight808.53 g/mol
Exact Mass806.15
IUPAC Nametert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)nc2)C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O3.C16H21BrN2O3/c1-15(2,3)26-14(24)23-8-6-11(7-9-23)16(25,17(19,20)21)12-4-5-13(18)22-10-12;1-16(2,3)22-15(21)19-8-6-11(7-9-19)14(20)12-4-5-13(17)18-10-12/h4-5,10-11,25H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3
InChIKeyQTHHLPOGGWXFPJ-UHFFFAOYSA-N
XLogP7.91
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.53
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (CID 167652332) is tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Br)nc2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(Br)nc2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is QTHHLPOGGWXFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O3.C16H21BrN2O3/c1-15(2,3)26-14(24)23-8-6-11(7-9-23)16(25,17(19,20)21)12-4-5-13(18)22-10-12;1-16(2,3)22-15(21)19-8-6-11(7-9-19)14(20)12-4-5-13(17)18-10-12/h4-5,10-11,25H,6-9H2,1-3H3;4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?
tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 808.53 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167652332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).