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

C14H10ClF3N4O4 — CID 2765328

IUPAC3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C14H10ClF3N4O4/c1-5(23)9-8-10(26-20-9)13(25)22(12(8)24)21(2)11-7(15)3-6(4-19-11)14(16,17)18/h3-4,8,10H,1-2H3
InChIKeyTZJKHAGFPVMMRJ-UHFFFAOYSA-N
MW390.71 g/mol
LogP1.43
Rot. Bonds3

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

3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2765328) has the molecular formula C14H10ClF3N4O4 and a molecular weight of 390.71 g/mol. Its IUPAC name is 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID2765328
Molecular FormulaC14H10ClF3N4O4
Molecular Weight390.71 g/mol
Exact Mass390.03
IUPAC Name3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C14H10ClF3N4O4/c1-5(23)9-8-10(26-20-9)13(25)22(12(8)24)21(2)11-7(15)3-6(4-19-11)14(16,17)18/h3-4,8,10H,1-2H3
InChIKeyTZJKHAGFPVMMRJ-UHFFFAOYSA-N
XLogP1.43
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2765328) is 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12.
What is the InChIKey of 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is TZJKHAGFPVMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O4/c1-5(23)9-8-10(26-20-9)13(25)22(12(8)24)21(2)11-7(15)3-6(4-19-11)14(16,17)18/h3-4,8,10H,1-2H3.
What are the key properties of 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 390.71 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2765328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).