5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H17ClF3N7O4 — CID 2765348

IUPAC5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2ON=C(C3(C)NC(=O)N(c4ccccc4)N3)C2C1=O
InChIInChI=1S/C21H17ClF3N7O4/c1-20(27-19(35)31(29-20)11-6-4-3-5-7-11)15-13-14(36-28-15)18(34)32(17(13)33)30(2)16-12(22)8-10(9-26-16)21(23,24)25/h3-9,13-14,29H,1-2H3,(H,27,35)
InChIKeyIACLZCGNMWEOQR-UHFFFAOYSA-N
MW523.86 g/mol
LogP2.30
Rot. Bonds4

About 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2765348) has the molecular formula C21H17ClF3N7O4 and a molecular weight of 523.86 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2765348
Molecular FormulaC21H17ClF3N7O4
Molecular Weight523.86 g/mol
Exact Mass523.10
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2ON=C(C3(C)NC(=O)N(c4ccccc4)N3)C2C1=O
InChIInChI=1S/C21H17ClF3N7O4/c1-20(27-19(35)31(29-20)11-6-4-3-5-7-11)15-13-14(36-28-15)18(34)32(17(13)33)30(2)16-12(22)8-10(9-26-16)21(23,24)25/h3-9,13-14,29H,1-2H3,(H,27,35)
InChIKeyIACLZCGNMWEOQR-UHFFFAOYSA-N
XLogP2.30
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.86
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2765348) is 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2ON=C(C3(C)NC(=O)N(c4ccccc4)N3)C2C1=O.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IACLZCGNMWEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O4/c1-20(27-19(35)31(29-20)11-6-4-3-5-7-11)15-13-14(36-28-15)18(34)32(17(13)33)30(2)16-12(22)8-10(9-26-16)21(23,24)25/h3-9,13-14,29H,1-2H3,(H,27,35).
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 523.86 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(3-methyl-5-oxo-1-phenyl-1,2,4-triazolidin-3-yl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2765348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).