(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C21H24F3N2O3+ — CID 7455700

IUPAC(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([C@@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)26-19(27)13-17(20(26)28)16-6-1-2-7-18(16)25-8-10-29-11-9-25/h3-5,7,12,16-17H,1-2,6,8-11,13H2/p+1/t16-,17+/m0/s1
InChIKeyKOJFHACVEAYTSQ-DLBZAZTESA-O
MW409.43 g/mol
LogP2.18
Rot. Bonds3

About (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 7455700) has the molecular formula C21H24F3N2O3+ and a molecular weight of 409.43 g/mol. Its IUPAC name is (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID7455700
Molecular FormulaC21H24F3N2O3+
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([C@@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)26-19(27)13-17(20(26)28)16-6-1-2-7-18(16)25-8-10-29-11-9-25/h3-5,7,12,16-17H,1-2,6,8-11,13H2/p+1/t16-,17+/m0/s1
InChIKeyKOJFHACVEAYTSQ-DLBZAZTESA-O
XLogP2.18
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7223208
(3R)-1-phenyl-3-[(1R)-2-piperidin-1-ium-1-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455717
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(3R)-3-(cyclopentylamino)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 823725
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
CID 1084403
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2835886
(3S)-3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 774577

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 7455700) is (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@H]([C@@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is KOJFHACVEAYTSQ-DLBZAZTESA-O. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)14-4-3-5-15(12-14)26-19(27)13-17(20(26)28)16-6-1-2-7-18(16)25-8-10-29-11-9-25/h3-5,7,12,16-17H,1-2,6,8-11,13H2/p+1/t16-,17+/m0/s1.
What are the key properties of (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 409.43 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).