propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H26FN3O6S — CID 46701172

IUPACpropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H26FN3O6S/c1-14(2)30-22(27)26-9-7-15(8-10-26)31-20-12-21(25-13-24-20)32-19-6-5-17(11-18(19)23)33(28,29)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3
InChIKeyNJBMYTKUVBOQOC-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.73
Rot. Bonds7

About propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701172) has the molecular formula C22H26FN3O6S and a molecular weight of 479.53 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701172
Molecular FormulaC22H26FN3O6S
Molecular Weight479.53 g/mol
Exact Mass479.15
IUPAC Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H26FN3O6S/c1-14(2)30-22(27)26-9-7-15(8-10-26)31-20-12-21(25-13-24-20)32-19-6-5-17(11-18(19)23)33(28,29)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3
InChIKeyNJBMYTKUVBOQOC-UHFFFAOYSA-N
XLogP3.73
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701172) is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NJBMYTKUVBOQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O6S/c1-14(2)30-22(27)26-9-7-15(8-10-26)31-20-12-21(25-13-24-20)32-19-6-5-17(11-18(19)23)33(28,29)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).