(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C17H15F2N5O3 — CID 167868692

IUPAC(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1c(C(=O)N2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N5O3/c1-8-14(20-21-24(8)9-3-4-12(18)13(19)5-9)17(27)23-6-10-11(7-23)16(26)22(2)15(10)25/h3-5,10-11H,6-7H2,1-2H3/t10-,11+
InChIKeyTVOUBFHTWJTNND-PHIMTYICSA-N
MW375.34 g/mol
LogP0.54
Rot. Bonds2

About (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 167868692) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID167868692
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCc1c(C(=O)N2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2N5O3/c1-8-14(20-21-24(8)9-3-4-12(18)13(19)5-9)17(27)23-6-10-11(7-23)16(26)22(2)15(10)25/h3-5,10-11H,6-7H2,1-2H3/t10-,11+
InChIKeyTVOUBFHTWJTNND-PHIMTYICSA-N
XLogP0.54
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
[1-(3,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 167819148
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493022
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55883188
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
CID 138002510
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120750171
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 167868692) is (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is Cc1c(C(=O)N2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)nnn1-c1ccc(F)c(F)c1.
What is the InChIKey of (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is TVOUBFHTWJTNND-PHIMTYICSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-8-14(20-21-24(8)9-3-4-12(18)13(19)5-9)17(27)23-6-10-11(7-23)16(26)22(2)15(10)25/h3-5,10-11H,6-7H2,1-2H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 375.34 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 167868692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).