[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone

C20H22ClF2N3O2 — CID 71731903

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C20H22ClF2N3O2/c1-2-28-17-6-4-3-5-16(17)19(27)26-10-9-20(22,23)11-15(26)13-25-18-8-7-14(21)12-24-18/h3-8,12,15H,2,9-11,13H2,1H3,(H,24,25)
InChIKeyHQMSOYSBJSATAT-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.49
Rot. Bonds6

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 71731903) has the molecular formula C20H22ClF2N3O2 and a molecular weight of 409.86 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID71731903
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1
InChIInChI=1S/C20H22ClF2N3O2/c1-2-28-17-6-4-3-5-16(17)19(27)26-10-9-20(22,23)11-15(26)13-25-18-8-7-14(21)12-24-18/h3-8,12,15H,2,9-11,13H2,1H3,(H,24,25)
InChIKeyHQMSOYSBJSATAT-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 71731903) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCC(F)(F)CC1CNc1ccc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is HQMSOYSBJSATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2/c1-2-28-17-6-4-3-5-16(17)19(27)26-10-9-20(22,23)11-15(26)13-25-18-8-7-14(21)12-24-18/h3-8,12,15H,2,9-11,13H2,1H3,(H,24,25).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 409.86 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 71731903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).