trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide

C14H21BF3N4O2- — CID 167740695

IUPACtrifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc([B-](F)(F)F)cn2)CC1
InChIInChI=1S/C14H21BF3N4O2/c1-14(2,3)24-13(23)21-11-4-6-22(7-5-11)12-19-8-10(9-20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3,(H,21,23)/q-1
InChIKeyUYKZAGRECHFDGP-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.02
Rot. Bonds3

About trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide

trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide (PubChem CID 167740695) has the molecular formula C14H21BF3N4O2- and a molecular weight of 345.15 g/mol. Its IUPAC name is trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
PubChem CID167740695
Molecular FormulaC14H21BF3N4O2-
Molecular Weight345.15 g/mol
Exact Mass345.17
IUPAC Nametrifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc([B-](F)(F)F)cn2)CC1
InChIInChI=1S/C14H21BF3N4O2/c1-14(2,3)24-13(23)21-11-4-6-22(7-5-11)12-19-8-10(9-20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3,(H,21,23)/q-1
InChIKeyUYKZAGRECHFDGP-UHFFFAOYSA-N
XLogP2.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate
CID 146241669
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide?
The IUPAC name of trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide (CID 167740695) is trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide.
What is the SMILES notation for trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide?
The canonical SMILES for trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide is CC(C)(C)OC(=O)NC1CCN(c2ncc([B-](F)(F)F)cn2)CC1.
What is the InChIKey of trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide?
The InChIKey is UYKZAGRECHFDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BF3N4O2/c1-14(2,3)24-13(23)21-11-4-6-22(7-5-11)12-19-8-10(9-20-12)15(16,17)18/h8-9,11H,4-7H2,1-3H3,(H,21,23)/q-1.
What are the key properties of trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide?
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide has a molecular weight of 345.15 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide is sourced from PubChem (CID 167740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).