[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone

C22H26F2N2O5S — CID 78324939

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1CS(C)(=O)=O
InChIInChI=1S/C22H26F2N2O5S/c1-15-7-8-18(31-21-11-17(9-10-25-21)30-13-20(23)24)12-26(15)22(27)19-6-4-3-5-16(19)14-32(2,28)29/h3-6,9-11,15,18,20H,7-8,12-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyBJJJFGUBVXIICD-CRAIPNDOSA-N
MW468.52 g/mol
LogP3.34
Rot. Bonds8

About [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 78324939) has the molecular formula C22H26F2N2O5S and a molecular weight of 468.52 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
PubChem CID78324939
Molecular FormulaC22H26F2N2O5S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1CS(C)(=O)=O
InChIInChI=1S/C22H26F2N2O5S/c1-15-7-8-18(31-21-11-17(9-10-25-21)30-13-20(23)24)12-26(15)22(27)19-6-4-3-5-16(19)14-32(2,28)29/h3-6,9-11,15,18,20H,7-8,12-14H2,1-2H3/t15-,18-/m1/s1
InChIKeyBJJJFGUBVXIICD-CRAIPNDOSA-N
XLogP3.34
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone (CID 78324939) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1CS(C)(=O)=O.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is BJJJFGUBVXIICD-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H26F2N2O5S/c1-15-7-8-18(31-21-11-17(9-10-25-21)30-13-20(23)24)12-26(15)22(27)19-6-4-3-5-16(19)14-32(2,28)29/h3-6,9-11,15,18,20H,7-8,12-14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 468.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 78324939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).