[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H19F4N5O4 — CID 118270732

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-17-6-16(35-22(24,25)26)3-1-13(17)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)12-2-4-18-19(5-12)28-29-27-18/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyXXLVDUYHZKXYHU-GJZGRUSLSA-N
MW493.42 g/mol
LogP3.34
Rot. Bonds4

About [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270732) has the molecular formula C22H19F4N5O4 and a molecular weight of 493.42 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270732
Molecular FormulaC22H19F4N5O4
Molecular Weight493.42 g/mol
Exact Mass493.14
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-17-6-16(35-22(24,25)26)3-1-13(17)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)12-2-4-18-19(5-12)28-29-27-18/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyXXLVDUYHZKXYHU-GJZGRUSLSA-N
XLogP3.34
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

US10669268, Example 4.58
CID 118270607
US10849881, Example 1.003
CID 122545308
US10669268, Example 4.55
CID 118270391
(E)-1-((3aR,8aS)-2-(1H-benzo[d][1,2,3]triazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(7H)-yl)-3-(3-fluoro-4-(trifluoromethoxy)phenyl)prop-2-en-1-one
CID 73425922
US10669268, Example 4.50
CID 118270433
1-[2-(2H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 72714468
US10669268, Example 4.29
CID 73505639
US10669268, Example 15.73
CID 73506275
(3aR,3bS,6aR,6bS)-5-(1H-Benzotriazole-5-carbonyl)-octahydro-cyclobuta[1,2-c;3,4-c']dipyrrole-2-carboxylic acid 4-trifluoromethoxy-benzyl ester
CID 118111498
US10849881, Example 1.001
CID 118111511
US10669268, Example 15.26
CID 118270009
US10669268, Example 4.45
CID 118270053

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270732) is [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1F)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is XXLVDUYHZKXYHU-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H19F4N5O4/c23-17-6-16(35-22(24,25)26)3-1-13(17)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)12-2-4-18-19(5-12)28-29-27-18/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1.
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 493.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).