[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

C21H22F2N6O3 — CID 78325010

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C21H22F2N6O3/c1-14-4-5-16(32-19-11-15(6-8-24-19)31-13-18(22)23)12-28(14)21(30)20-17(3-2-7-25-20)29-26-9-10-27-29/h2-3,6-11,14,16,18H,4-5,12-13H2,1H3/t14-,16-/m1/s1
InChIKeyOGZGPRBWSZBKCM-GDBMZVCRSA-N
MW444.44 g/mol
LogP2.77
Rot. Bonds7

About [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 78325010) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID78325010
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C21H22F2N6O3/c1-14-4-5-16(32-19-11-15(6-8-24-19)31-13-18(22)23)12-28(14)21(30)20-17(3-2-7-25-20)29-26-9-10-27-29/h2-3,6-11,14,16,18H,4-5,12-13H2,1H3/t14-,16-/m1/s1
InChIKeyOGZGPRBWSZBKCM-GDBMZVCRSA-N
XLogP2.77
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (CID 78325010) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is OGZGPRBWSZBKCM-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-14-4-5-16(32-19-11-15(6-8-24-19)31-13-18(22)23)12-28(14)21(30)20-17(3-2-7-25-20)29-26-9-10-27-29/h2-3,6-11,14,16,18H,4-5,12-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 444.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-[3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 78325010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).