tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

C18H23BrF4N4O2 — CID 171506135

IUPACtert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cc(F)nc(C(F)(F)F)c3Br)C2)CC1
InChIInChI=1S/C18H23BrF4N4O2/c1-17(2,3)29-16(28)26-6-4-25(5-7-26)11-9-27(10-11)12-8-13(20)24-15(14(12)19)18(21,22)23/h8,11H,4-7,9-10H2,1-3H3
InChIKeyVHAZUPZYFQDTHU-UHFFFAOYSA-N
MW483.30 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 171506135) has the molecular formula C18H23BrF4N4O2 and a molecular weight of 483.30 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
PubChem CID171506135
Molecular FormulaC18H23BrF4N4O2
Molecular Weight483.30 g/mol
Exact Mass482.09
IUPAC Nametert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CN(c3cc(F)nc(C(F)(F)F)c3Br)C2)CC1
InChIInChI=1S/C18H23BrF4N4O2/c1-17(2,3)29-16(28)26-6-4-25(5-7-26)11-9-27(10-11)12-8-13(20)24-15(14(12)19)18(21,22)23/h8,11H,4-7,9-10H2,1-3H3
InChIKeyVHAZUPZYFQDTHU-UHFFFAOYSA-N
XLogP3.74
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-[3-bromo-2-[4-(1,4-dimethylpyrazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506188
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 177364100
tert-butyl 4-[1-[3-chloro-6-[4-[4-methyl-1-(oxetan-3-yl)pyrazol-5-yl]piperidin-1-yl]-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate
CID 171506055
tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
CID 175123483
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate (CID 171506135) is tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CN(c3cc(F)nc(C(F)(F)F)c3Br)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is VHAZUPZYFQDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF4N4O2/c1-17(2,3)29-16(28)26-6-4-25(5-7-26)11-9-27(10-11)12-8-13(20)24-15(14(12)19)18(21,22)23/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 483.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-bromo-6-fluoro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).