[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone

C20H20F5N3O — CID 59009327

IUPAC[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H20F5N3O/c21-14-4-5-15(22)13(10-14)11-16(26)12-6-8-28(9-7-12)19(29)17-2-1-3-18(27-17)20(23,24)25/h1-5,10,12,16H,6-9,11,26H2
InChIKeyGFNIQVDBRSOVLD-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.80
Rot. Bonds4

About [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone

[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 59009327) has the molecular formula C20H20F5N3O and a molecular weight of 413.39 g/mol. Its IUPAC name is [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID59009327
Molecular FormulaC20H20F5N3O
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESNC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2cccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H20F5N3O/c21-14-4-5-15(22)13(10-14)11-16(26)12-6-8-28(9-7-12)19(29)17-2-1-3-18(27-17)20(23,24)25/h1-5,10,12,16H,6-9,11,26H2
InChIKeyGFNIQVDBRSOVLD-UHFFFAOYSA-N
XLogP3.80
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (CID 59009327) is [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is NC(Cc1cc(F)ccc1F)C1CCN(C(=O)c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is GFNIQVDBRSOVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O/c21-14-4-5-15(22)13(10-14)11-16(26)12-6-8-28(9-7-12)19(29)17-2-1-3-18(27-17)20(23,24)25/h1-5,10,12,16H,6-9,11,26H2.
What are the key properties of [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
[4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 413.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 59009327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).