5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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

C22H19ClF3N7O4 — CID 3803288

IUPAC5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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
SMILESCC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C22H19ClF3N7O4/c1-21(29-20(36)33(31-21)12-5-3-2-4-6-12)16-14-15(37-30-16)19(35)32(18(14)34)8-7-27-17-13(23)9-11(10-28-17)22(24,25)26/h2-6,9-10,14-15,31H,7-8H2,1H3,(H,27,28)(H,29,36)
InChIKeyDAMQUONKPOZAGZ-UHFFFAOYSA-N
MW537.89 g/mol
LogP2.36
Rot. Bonds6

About 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 3803288) has the molecular formula C22H19ClF3N7O4 and a molecular weight of 537.89 g/mol. Its IUPAC name is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 CID3803288
Molecular FormulaC22H19ClF3N7O4
Molecular Weight537.89 g/mol
Exact Mass537.11
IUPAC Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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
SMILESCC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C22H19ClF3N7O4/c1-21(29-20(36)33(31-21)12-5-3-2-4-6-12)16-14-15(37-30-16)19(35)32(18(14)34)8-7-27-17-13(23)9-11(10-28-17)22(24,25)26/h2-6,9-10,14-15,31H,7-8H2,1H3,(H,27,28)(H,29,36)
InChIKeyDAMQUONKPOZAGZ-UHFFFAOYSA-N
XLogP2.36
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.89
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 3803288) is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 CC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 DAMQUONKPOZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O4/c1-21(29-20(36)33(31-21)12-5-3-2-4-6-12)16-14-15(37-30-16)19(35)32(18(14)34)8-7-27-17-13(23)9-11(10-28-17)22(24,25)26/h2-6,9-10,14-15,31H,7-8H2,1H3,(H,27,28)(H,29,36).
What are the key properties of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 537.89 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-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 3803288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).