(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C15H12ClF3N4O4 — CID 7070358

IUPAC(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NO[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12
InChIInChI=1S/C15H12ClF3N4O4/c1-6(24)10-9-11(27-22-10)14(26)23(13(9)25)3-2-20-12-8(16)4-7(5-21-12)15(17,18)19/h4-5,9,11H,2-3H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyFTJOYAHJBKWQQR-MWLCHTKSSA-N
MW404.73 g/mol
LogP1.49
Rot. Bonds5

About (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7070358) has the molecular formula C15H12ClF3N4O4 and a molecular weight of 404.73 g/mol. Its IUPAC name is (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7070358
Molecular FormulaC15H12ClF3N4O4
Molecular Weight404.73 g/mol
Exact Mass404.05
IUPAC Name(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NO[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12
InChIInChI=1S/C15H12ClF3N4O4/c1-6(24)10-9-11(27-22-10)14(26)23(13(9)25)3-2-20-12-8(16)4-7(5-21-12)15(17,18)19/h4-5,9,11H,2-3H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyFTJOYAHJBKWQQR-MWLCHTKSSA-N
XLogP1.49
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 124780873
ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826575
ethyl (1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826578
(3aS,4R,7R,7aS)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124785053
(3aR,4S,7R,7aR)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6558282
3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2765328
(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124791386
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-[1-(dimethylamino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 1486831
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
(1S,3aS,6aS)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 136668878
6-chloro-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4-dione
CID 78292335
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-diazinane-2,4,6-trione
CID 2767258

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7070358) is (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)C1=NO[C@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FTJOYAHJBKWQQR-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H12ClF3N4O4/c1-6(24)10-9-11(27-22-10)14(26)23(13(9)25)3-2-20-12-8(16)4-7(5-21-12)15(17,18)19/h4-5,9,11H,2-3H2,1H3,(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 404.73 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7070358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).