methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate

C23H28FN3O4 — CID 118007667

IUPACmethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4/h5-8,13-14,17H,9-12H2,1-4H3,(H,26,29)
InChIKeyJHYZOFRYYLEICG-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.17
Rot. Bonds4

About methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate

methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate (PubChem CID 118007667) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
PubChem CID118007667
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Namemethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4/h5-8,13-14,17H,9-12H2,1-4H3,(H,26,29)
InChIKeyJHYZOFRYYLEICG-UHFFFAOYSA-N
XLogP4.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate (CID 118007667) is methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate is COC(=O)c1ncc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?
The InChIKey is JHYZOFRYYLEICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4/h5-8,13-14,17H,9-12H2,1-4H3,(H,26,29).
What are the key properties of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate?
methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).