1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C14H17ClF3N3O — CID 155269866

IUPAC1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H17ClF3N3O/c15-12-8-11(10(9-20-12)14(16,17)18)19-5-3-7-21-6-2-1-4-13(21)22/h8-9H,1-7H2,(H,19,20)
InChIKeyXLJOMDKUNPLXPV-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 155269866) has the molecular formula C14H17ClF3N3O and a molecular weight of 335.76 g/mol. Its IUPAC name is 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
PubChem CID155269866
Molecular FormulaC14H17ClF3N3O
Molecular Weight335.76 g/mol
Exact Mass335.10
IUPAC Name1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H17ClF3N3O/c15-12-8-11(10(9-20-12)14(16,17)18)19-5-3-7-21-6-2-1-4-13(21)22/h8-9H,1-7H2,(H,19,20)
InChIKeyXLJOMDKUNPLXPV-UHFFFAOYSA-N
XLogP3.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 155269866) is 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is O=C1CCCCN1CCCNc1cc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The InChIKey is XLJOMDKUNPLXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O/c15-12-8-11(10(9-20-12)14(16,17)18)19-5-3-7-21-6-2-1-4-13(21)22/h8-9H,1-7H2,(H,19,20).
What are the key properties of 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 335.76 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155269866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).