tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate

C23H35BF3N3O4 — CID 176906001

IUPACtert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H35BF3N3O4/c1-20(2,3)32-19(31)29-13-15-8-10-30(11-9-15)18-17(23(25,26)27)12-16(14-28-18)24-33-21(4,5)22(6,7)34-24/h12,14-15H,8-11,13H2,1-7H3,(H,29,31)
InChIKeyKFKDSFBIJKLIQG-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.14
Rot. Bonds4

About tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate (PubChem CID 176906001) has the molecular formula C23H35BF3N3O4 and a molecular weight of 485.36 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
PubChem CID176906001
Molecular FormulaC23H35BF3N3O4
Molecular Weight485.36 g/mol
Exact Mass485.27
IUPAC Nametert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H35BF3N3O4/c1-20(2,3)32-19(31)29-13-15-8-10-30(11-9-15)18-17(23(25,26)27)12-16(14-28-18)24-33-21(4,5)22(6,7)34-24/h12,14-15H,8-11,13H2,1-7H3,(H,29,31)
InChIKeyKFKDSFBIJKLIQG-UHFFFAOYSA-N
XLogP4.14
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethanol
CID 176906009
tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 99884489
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
tert-butyl N-[1-oxo-1-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]propan-2-yl]carbamate
CID 71633586
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123568936
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867209
tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633521
tert-butyl N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]carbamate
CID 56965637
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate (CID 176906001) is tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is KFKDSFBIJKLIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BF3N3O4/c1-20(2,3)32-19(31)29-13-15-8-10-30(11-9-15)18-17(23(25,26)27)12-16(14-28-18)24-33-21(4,5)22(6,7)34-24/h12,14-15H,8-11,13H2,1-7H3,(H,29,31).
What are the key properties of tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 485.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 176906001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).