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

C15H12ClF3N4O5 — CID 3820699

IUPACethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C15H12ClF3N4O5/c1-3-27-14(26)9-8-10(28-21-9)13(25)23(12(8)24)22(2)11-7(16)4-6(5-20-11)15(17,18)19/h4-5,8,10H,3H2,1-2H3
InChIKeyJQJHXXBPWFQDRI-UHFFFAOYSA-N
MW420.73 g/mol
LogP1.41
Rot. Bonds4

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

ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 3820699) has the molecular formula C15H12ClF3N4O5 and a molecular weight of 420.73 g/mol. Its IUPAC name is ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID3820699
Molecular FormulaC15H12ClF3N4O5
Molecular Weight420.73 g/mol
Exact Mass420.04
IUPAC Nameethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12
InChIInChI=1S/C15H12ClF3N4O5/c1-3-27-14(26)9-8-10(28-21-9)13(25)23(12(8)24)22(2)11-7(16)4-6(5-20-11)15(17,18)19/h4-5,8,10H,3H2,1-2H3
InChIKeyJQJHXXBPWFQDRI-UHFFFAOYSA-N
XLogP1.41
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2765328
(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
ethyl (3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 6546690
ethyl (3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 944052
ethyl (1S,2R,6R,7S,8S,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826575
ethyl (1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 124826578
(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7070358
ethyl N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]acetyl]carbamate
CID 9113385
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-phenylsulfanylpyrrolidine-2,5-dione
CID 5175730
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-1-oxoisoquinoline-4-carboxamide
CID 3252409
ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 163342934
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxylate
CID 1486610

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 3820699) is ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NOC2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)C12.
What is the InChIKey of ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is JQJHXXBPWFQDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O5/c1-3-27-14(26)9-8-10(28-21-9)13(25)23(12(8)24)22(2)11-7(16)4-6(5-20-11)15(17,18)19/h4-5,8,10H,3H2,1-2H3.
What are the key properties of ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 420.73 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 3820699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).