(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione

C17H22FN3O3 — CID 166168100

IUPAC(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCO[C@@H]1CNCC[C@H]1c1ccc(N[C@H]2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C17H22FN3O3/c1-24-15-9-19-7-6-12(15)11-3-2-10(8-13(11)18)20-14-4-5-16(22)21-17(14)23/h2-3,8,12,14-15,19-20H,4-7,9H2,1H3,(H,21,22,23)/t12-,14-,15+/m0/s1
InChIKeyJIRMJWOKXZRLKB-AEGPPILISA-N
MW335.38 g/mol
LogP1.13
Rot. Bonds4

About (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione

(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166168100) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID166168100
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCO[C@@H]1CNCC[C@H]1c1ccc(N[C@H]2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C17H22FN3O3/c1-24-15-9-19-7-6-12(15)11-3-2-10(8-13(11)18)20-14-4-5-16(22)21-17(14)23/h2-3,8,12,14-15,19-20H,4-7,9H2,1H3,(H,21,22,23)/t12-,14-,15+/m0/s1
InChIKeyJIRMJWOKXZRLKB-AEGPPILISA-N
XLogP1.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione (CID 166168100) is (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione is CO[C@@H]1CNCC[C@H]1c1ccc(N[C@H]2CCC(=O)NC2=O)cc1F.
What is the InChIKey of (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is JIRMJWOKXZRLKB-AEGPPILISA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-24-15-9-19-7-6-12(15)11-3-2-10(8-13(11)18)20-14-4-5-16(22)21-17(14)23/h2-3,8,12,14-15,19-20H,4-7,9H2,1H3,(H,21,22,23)/t12-,14-,15+/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione?
(3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 335.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-4-[(3S,4S)-3-methoxypiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166168100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).