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

C22H17Cl3F3N7O4 — CID 3768364

IUPAC5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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
SMILESCC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C22H17Cl3F3N7O4/c1-21(31-20(38)35(33-21)13-3-2-10(23)7-11(13)24)16-14-15(39-32-16)19(37)34(18(14)36)5-4-29-17-12(25)6-9(8-30-17)22(26,27)28/h2-3,6-8,14-15,33H,4-5H2,1H3,(H,29,30)(H,31,38)
InChIKeyPBCOIJSATMQQKO-UHFFFAOYSA-N
MW606.78 g/mol
LogP3.66
Rot. Bonds6

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

5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 3768364) has the molecular formula C22H17Cl3F3N7O4 and a molecular weight of 606.78 g/mol. Its IUPAC name is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 CID3768364
Molecular FormulaC22H17Cl3F3N7O4
Molecular Weight606.78 g/mol
Exact Mass605.04
IUPAC Name5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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
SMILESCC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C22H17Cl3F3N7O4/c1-21(31-20(38)35(33-21)13-3-2-10(23)7-11(13)24)16-14-15(39-32-16)19(37)34(18(14)36)5-4-29-17-12(25)6-9(8-30-17)22(26,27)28/h2-3,6-8,14-15,33H,4-5H2,1H3,(H,29,30)(H,31,38)
InChIKeyPBCOIJSATMQQKO-UHFFFAOYSA-N
XLogP3.66
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.78
LogP ≤ 53.66
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 3768364) is 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 CC1(C2=NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C23)NC(=O)N(c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 PBCOIJSATMQQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F3N7O4/c1-21(31-20(38)35(33-21)13-3-2-10(23)7-11(13)24)16-14-15(39-32-16)19(37)34(18(14)36)5-4-29-17-12(25)6-9(8-30-17)22(26,27)28/h2-3,6-8,14-15,33H,4-5H2,1H3,(H,29,30)(H,31,38).
What are the key properties of 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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?
5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-[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 606.78 g/mol, XLogP of 3.66, 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-[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 3768364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).