[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

C22H26F2N2O2 — CID 58211623

IUPAC[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1
InChIInChI=1S/C22H26F2N2O2/c1-15-10-16(2)13-26(12-15)21(27)20-9-5-7-18(25-20)14-28-19-8-4-6-17(11-19)22(3,23)24/h4-9,11,15-16H,10,12-14H2,1-3H3
InChIKeyNVYHZMVIDOOKHJ-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.89
Rot. Bonds5

About [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 58211623) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID58211623
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1
InChIInChI=1S/C22H26F2N2O2/c1-15-10-16(2)13-26(12-15)21(27)20-9-5-7-18(25-20)14-28-19-8-4-6-17(11-19)22(3,23)24/h4-9,11,15-16H,10,12-14H2,1-3H3
InChIKeyNVYHZMVIDOOKHJ-UHFFFAOYSA-N
XLogP4.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 58211623) is [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)c2cccc(COc3cccc(C(C)(F)F)c3)n2)C1.
What is the InChIKey of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is NVYHZMVIDOOKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-15-10-16(2)13-26(12-15)21(27)20-9-5-7-18(25-20)14-28-19-8-4-6-17(11-19)22(3,23)24/h4-9,11,15-16H,10,12-14H2,1-3H3.
What are the key properties of [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 388.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).