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

C22H23F2N5O3 — CID 78324952

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H23F2N5O3/c1-15-6-7-17(32-21-12-16(8-9-25-21)31-14-20(23)24)13-28(15)22(30)18-4-2-3-5-19(18)29-26-10-11-27-29/h2-5,8-12,15,17,20H,6-7,13-14H2,1H3/t15-,17-/m1/s1
InChIKeyPJJPRQDWGCCETP-NVXWUHKLSA-N
MW443.45 g/mol
LogP3.38
Rot. Bonds7

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

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 78324952) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID78324952
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H23F2N5O3/c1-15-6-7-17(32-21-12-16(8-9-25-21)31-14-20(23)24)13-28(15)22(30)18-4-2-3-5-19(18)29-26-10-11-27-29/h2-5,8-12,15,17,20H,6-7,13-14H2,1H3/t15-,17-/m1/s1
InChIKeyPJJPRQDWGCCETP-NVXWUHKLSA-N
XLogP3.38
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 78324952) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PJJPRQDWGCCETP-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-15-6-7-17(32-21-12-16(8-9-25-21)31-14-20(23)24)13-28(15)22(30)18-4-2-3-5-19(18)29-26-10-11-27-29/h2-5,8-12,15,17,20H,6-7,13-14H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 443.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 78324952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).