3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione

C22H18ClF3N2O4 — CID 171846600

IUPAC3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(-c3ccc(N4C(=O)COCC4C(F)(F)F)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H18ClF3N2O4/c23-20-14(2-1-3-15(20)16-8-9-18(29)27-21(16)31)12-4-6-13(7-5-12)28-17(22(24,25)26)10-32-11-19(28)30/h1-7,16-17H,8-11H2,(H,27,29,31)
InChIKeySYHBKLMTSFSDKN-UHFFFAOYSA-N
MW466.84 g/mol
LogP3.82
Rot. Bonds3

About 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione

3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione (PubChem CID 171846600) has the molecular formula C22H18ClF3N2O4 and a molecular weight of 466.84 g/mol. Its IUPAC name is 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione
PubChem CID171846600
Molecular FormulaC22H18ClF3N2O4
Molecular Weight466.84 g/mol
Exact Mass466.09
IUPAC Name3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2cccc(-c3ccc(N4C(=O)COCC4C(F)(F)F)cc3)c2Cl)C(=O)N1
InChIInChI=1S/C22H18ClF3N2O4/c23-20-14(2-1-3-15(20)16-8-9-18(29)27-21(16)31)12-4-6-13(7-5-12)28-17(22(24,25)26)10-32-11-19(28)30/h1-7,16-17H,8-11H2,(H,27,29,31)
InChIKeySYHBKLMTSFSDKN-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione (CID 171846600) is 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione is O=C1CCC(c2cccc(-c3ccc(N4C(=O)COCC4C(F)(F)F)cc3)c2Cl)C(=O)N1.
What is the InChIKey of 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione?
The InChIKey is SYHBKLMTSFSDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4/c23-20-14(2-1-3-15(20)16-8-9-18(29)27-21(16)31)12-4-6-13(7-5-12)28-17(22(24,25)26)10-32-11-19(28)30/h1-7,16-17H,8-11H2,(H,27,29,31).
What are the key properties of 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione?
3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione has a molecular weight of 466.84 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[4-[3-oxo-5-(trifluoromethyl)morpholin-4-yl]phenyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171846600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).