3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C23H30F3N5O4 — CID 164720173

IUPAC3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(O)(CC(=O)N4CCNCC4)CC3)c(C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C23H30F3N5O4/c24-23(25,26)16-13-15(28-17-2-4-19(32)29-21(17)34)1-3-18(16)30-9-5-22(35,6-10-30)14-20(33)31-11-7-27-8-12-31/h1,3,13,17,27-28,35H,2,4-12,14H2,(H,29,32,34)
InChIKeyOKBNQVXSIBOWPQ-UHFFFAOYSA-N
MW497.52 g/mol
LogP1.08
Rot. Bonds5

About 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164720173) has the molecular formula C23H30F3N5O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164720173
Molecular FormulaC23H30F3N5O4
Molecular Weight497.52 g/mol
Exact Mass497.22
IUPAC Name3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCC(O)(CC(=O)N4CCNCC4)CC3)c(C(F)(F)F)c2)C(=O)N1
InChIInChI=1S/C23H30F3N5O4/c24-23(25,26)16-13-15(28-17-2-4-19(32)29-21(17)34)1-3-18(16)30-9-5-22(35,6-10-30)14-20(33)31-11-7-27-8-12-31/h1,3,13,17,27-28,35H,2,4-12,14H2,(H,29,32,34)
InChIKeyOKBNQVXSIBOWPQ-UHFFFAOYSA-N
XLogP1.08
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164720173) is 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(O)(CC(=O)N4CCNCC4)CC3)c(C(F)(F)F)c2)C(=O)N1.
What is the InChIKey of 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is OKBNQVXSIBOWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O4/c24-23(25,26)16-13-15(28-17-2-4-19(32)29-21(17)34)1-3-18(16)30-9-5-22(35,6-10-30)14-20(33)31-11-7-27-8-12-31/h1,3,13,17,27-28,35H,2,4-12,14H2,(H,29,32,34).
What are the key properties of 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 497.52 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-hydroxy-4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).