1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one

C16H20F4N3O+ — CID 67469695

IUPAC1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one
SMILESO=C1CCCC[N+]1(c1ncc(C(F)(F)F)cc1F)C1CCNCC1
InChIInChI=1S/C16H20F4N3O/c17-13-9-11(16(18,19)20)10-22-15(13)23(8-2-1-3-14(23)24)12-4-6-21-7-5-12/h9-10,12,21H,1-8H2/q+1
InChIKeyYGMKIWNCRHDDLC-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.01
Rot. Bonds2

About 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one

1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one (PubChem CID 67469695) has the molecular formula C16H20F4N3O+ and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one
PubChem CID67469695
Molecular FormulaC16H20F4N3O+
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one
SMILESO=C1CCCC[N+]1(c1ncc(C(F)(F)F)cc1F)C1CCNCC1
InChIInChI=1S/C16H20F4N3O/c17-13-9-11(16(18,19)20)10-22-15(13)23(8-2-1-3-14(23)24)12-4-6-21-7-5-12/h9-10,12,21H,1-8H2/q+1
InChIKeyYGMKIWNCRHDDLC-UHFFFAOYSA-N
XLogP3.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one (CID 67469695) is 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one is O=C1CCCC[N+]1(c1ncc(C(F)(F)F)cc1F)C1CCNCC1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one?
The InChIKey is YGMKIWNCRHDDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N3O/c17-13-9-11(16(18,19)20)10-22-15(13)23(8-2-1-3-14(23)24)12-4-6-21-7-5-12/h9-10,12,21H,1-8H2/q+1.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one?
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one has a molecular weight of 346.35 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-piperidin-4-ylpiperidin-1-ium-2-one is sourced from PubChem (CID 67469695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).