methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate

C18H24F3N3O4 — CID 67398791

IUPACmethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-7-5-11(6-8-24)23-14-9-13(18(19,20)21)12(10-22-14)15(25)27-4/h9-11H,5-8H2,1-4H3,(H,22,23)
InChIKeyICPOVUNCKPUMDB-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.70
Rot. Bonds3

About methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 67398791) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID67398791
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Namemethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-7-5-11(6-8-24)23-14-9-13(18(19,20)21)12(10-22-14)15(25)27-4/h9-11H,5-8H2,1-4H3,(H,22,23)
InChIKeyICPOVUNCKPUMDB-UHFFFAOYSA-N
XLogP3.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-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]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 67398791) is methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ICPOVUNCKPUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-7-5-11(6-8-24)23-14-9-13(18(19,20)21)12(10-22-14)15(25)27-4/h9-11H,5-8H2,1-4H3,(H,22,23).
What are the key properties of methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 67398791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).