methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate

C19H27F3N4O5 — CID 70935605

IUPACmethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H27F3N4O5/c1-18(2,3)31-17(28)23-10-12-5-7-26(8-6-12)16-24-13(15(27)29-4)9-14(25-16)30-11-19(20,21)22/h9,12H,5-8,10-11H2,1-4H3,(H,23,28)
InChIKeyJLLFISBJBYZWQV-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.95
Rot. Bonds6

About methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate

methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate (PubChem CID 70935605) has the molecular formula C19H27F3N4O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
PubChem CID70935605
Molecular FormulaC19H27F3N4O5
Molecular Weight448.44 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H27F3N4O5/c1-18(2,3)31-17(28)23-10-12-5-7-26(8-6-12)16-24-13(15(27)29-4)9-14(25-16)30-11-19(20,21)22/h9,12H,5-8,10-11H2,1-4H3,(H,23,28)
InChIKeyJLLFISBJBYZWQV-UHFFFAOYSA-N
XLogP2.95
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate (CID 70935605) is methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate is COC(=O)c1cc(OCC(F)(F)F)nc(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate?
The InChIKey is JLLFISBJBYZWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O5/c1-18(2,3)31-17(28)23-10-12-5-7-26(8-6-12)16-24-13(15(27)29-4)9-14(25-16)30-11-19(20,21)22/h9,12H,5-8,10-11H2,1-4H3,(H,23,28).
What are the key properties of methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate?
methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate has a molecular weight of 448.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate is sourced from PubChem (CID 70935605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).