[3-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 118270222

IUPAC[3-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)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-16-5-12(1-4-19(16)35-22(24,25)26)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)13-2-3-17-18(6-13)28-29-27-17/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyFPLSNXWGMDWCPE-GJZGRUSLSA-N
MW493.42 g/mol
LogP3.34
Rot. Bonds4

About [3-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

[3-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 118270222) has the molecular formula C22H19F4N5O4 and a molecular weight of 493.42 g/mol. Its IUPAC name is [3-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[3-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 CID118270222
Molecular FormulaC22H19F4N5O4
Molecular Weight493.42 g/mol
Exact Mass493.14
IUPAC Name[3-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)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-16-5-12(1-4-19(16)35-22(24,25)26)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)13-2-3-17-18(6-13)28-29-27-17/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyFPLSNXWGMDWCPE-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 [3-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

CID 118270607
CID 118270607
CID 122545308
CID 122545308
CID 118270391
CID 118270391
CID 73425922
CID 73425922
CID 118270433
CID 118270433
CID 72714468
CID 72714468
CID 73505639
CID 73505639
CID 73506275
CID 73506275
CID 118111498
CID 118111498
CID 118111511
CID 118111511
CID 118270009
CID 118270009
CID 118270053
CID 118270053

Frequently Asked Questions

What is the IUPAC name of [3-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 [3-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 118270222) is [3-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 [3-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 [3-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)c(F)c1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of [3-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 FPLSNXWGMDWCPE-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H19F4N5O4/c23-16-5-12(1-4-19(16)35-22(24,25)26)11-34-21(33)31-9-14-7-30(8-15(14)10-31)20(32)13-2-3-17-18(6-13)28-29-27-17/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1.
What are the key properties of [3-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?
[3-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 [3-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 118270222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).