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

C21H15Cl3F3N7O4 — CID 6986453

IUPAC(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-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)[C@H]2C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)=NO[C@@H]2C1=O
InChIInChI=1S/C21H15Cl3F3N7O4/c1-20(29-19(37)33(31-20)12-4-3-9(22)6-10(12)23)15-13-14(38-30-15)18(36)34(17(13)35)32(2)16-11(24)5-8(7-28-16)21(25,26)27/h3-7,13-14,31H,1-2H3,(H,29,37)/t13-,14+,20+/m1/s1
InChIKeyUOIZHPBMVCRLQB-CKNLXJGOSA-N
MW592.75 g/mol
LogP3.60
Rot. Bonds4

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

(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6986453) has the molecular formula C21H15Cl3F3N7O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6986453
Molecular FormulaC21H15Cl3F3N7O4
Molecular Weight592.75 g/mol
Exact Mass591.02
IUPAC Name(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-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)[C@H]2C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)=NO[C@@H]2C1=O
InChIInChI=1S/C21H15Cl3F3N7O4/c1-20(29-19(37)33(31-20)12-4-3-9(22)6-10(12)23)15-13-14(38-30-15)18(36)34(17(13)35)32(2)16-11(24)5-8(7-28-16)21(25,26)27/h3-7,13-14,31H,1-2H3,(H,29,37)/t13-,14+,20+/m1/s1
InChIKeyUOIZHPBMVCRLQB-CKNLXJGOSA-N
XLogP3.60
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6986453) is (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-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)[C@H]2C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)=NO[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is UOIZHPBMVCRLQB-CKNLXJGOSA-N. The full InChI is InChI=1S/C21H15Cl3F3N7O4/c1-20(29-19(37)33(31-20)12-4-3-9(22)6-10(12)23)15-13-14(38-30-15)18(36)34(17(13)35)32(2)16-11(24)5-8(7-28-16)21(25,26)27/h3-7,13-14,31H,1-2H3,(H,29,37)/t13-,14+,20+/m1/s1.
What are the key properties of (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 592.75 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(3S)-1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazolidin-3-yl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6986453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).