(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C21H20F3N3O3 — CID 1083511

IUPAC(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-3-1-2-4-18(16)27-19(28)13-17(20(27)29)25-14-5-7-15(8-6-14)26-9-11-30-12-10-26/h1-8,17,25H,9-13H2/t17-/m0/s1
InChIKeyQVURHNHXWQUAMB-KRWDZBQOSA-N
MW419.40 g/mol
LogP3.29
Rot. Bonds4

About (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 1083511) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID1083511
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-3-1-2-4-18(16)27-19(28)13-17(20(27)29)25-14-5-7-15(8-6-14)26-9-11-30-12-10-26/h1-8,17,25H,9-13H2/t17-/m0/s1
InChIKeyQVURHNHXWQUAMB-KRWDZBQOSA-N
XLogP3.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 1083511) is (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is QVURHNHXWQUAMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)16-3-1-2-4-18(16)27-19(28)13-17(20(27)29)25-14-5-7-15(8-6-14)26-9-11-30-12-10-26/h1-8,17,25H,9-13H2/t17-/m0/s1.
What are the key properties of (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 419.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1083511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).