methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate

C17H23F3N4O4 — CID 166070974

IUPACmethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-7-5-10(6-8-24)21-12-9-11(13(25)27-4)22-14(23-12)17(18,19)20/h9-10H,5-8H2,1-4H3,(H,21,22,23)
InChIKeyZTIJITHUNMLDMS-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.09
Rot. Bonds3

About methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate

methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate (PubChem CID 166070974) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate
PubChem CID166070974
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-7-5-10(6-8-24)21-12-9-11(13(25)27-4)22-14(23-12)17(18,19)20/h9-10H,5-8H2,1-4H3,(H,21,22,23)
InChIKeyZTIJITHUNMLDMS-UHFFFAOYSA-N
XLogP3.09
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate (CID 166070974) is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate is COC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The InChIKey is ZTIJITHUNMLDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O4/c1-16(2,3)28-15(26)24-7-5-10(6-8-24)21-12-9-11(13(25)27-4)22-14(23-12)17(18,19)20/h9-10H,5-8H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate?
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 166070974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).