(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one

C18H17F2N3O3 — CID 67389624

IUPAC(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc(F)ccc2F)N1CCc1ccccn1
InChIInChI=1S/C18H17F2N3O3/c19-12-4-5-15(20)14(11-12)18-16(23(25)26)6-7-17(24)22(18)10-8-13-3-1-2-9-21-13/h1-5,9,11,16,18H,6-8,10H2/t16-,18+/m0/s1
InChIKeyJXDBXWKWLWCQRL-FUHWJXTLSA-N
MW361.35 g/mol
LogP2.91
Rot. Bonds5

About (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one

(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one (PubChem CID 67389624) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
PubChem CID67389624
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one
SMILESO=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc(F)ccc2F)N1CCc1ccccn1
InChIInChI=1S/C18H17F2N3O3/c19-12-4-5-15(20)14(11-12)18-16(23(25)26)6-7-17(24)22(18)10-8-13-3-1-2-9-21-13/h1-5,9,11,16,18H,6-8,10H2/t16-,18+/m0/s1
InChIKeyJXDBXWKWLWCQRL-FUHWJXTLSA-N
XLogP2.91
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one?
The IUPAC name of (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one (CID 67389624) is (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one.
What is the SMILES notation for (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one?
The canonical SMILES for (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one is O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cc(F)ccc2F)N1CCc1ccccn1.
What is the InChIKey of (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one?
The InChIKey is JXDBXWKWLWCQRL-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c19-12-4-5-15(20)14(11-12)18-16(23(25)26)6-7-17(24)22(18)10-8-13-3-1-2-9-21-13/h1-5,9,11,16,18H,6-8,10H2/t16-,18+/m0/s1.
What are the key properties of (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one?
(5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one has a molecular weight of 361.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(2,5-difluorophenyl)-5-nitro-1-(2-pyridin-2-ylethyl)piperidin-2-one is sourced from PubChem (CID 67389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).