[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H19F4N5O4 — CID 118270566

IUPAC[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3cc(F)c4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-17-5-13(6-18-19(17)28-29-27-18)20(32)30-7-14-9-31(10-15(14)8-30)21(33)34-11-12-1-3-16(4-2-12)35-22(24,25)26/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyRCJRBCOWZWXTMR-GJZGRUSLSA-N
MW493.42 g/mol
LogP3.34
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270566) has the molecular formula C22H19F4N5O4 and a molecular weight of 493.42 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270566
Molecular FormulaC22H19F4N5O4
Molecular Weight493.42 g/mol
Exact Mass493.14
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3cc(F)c4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H19F4N5O4/c23-17-5-13(6-18-19(17)28-29-27-18)20(32)30-7-14-9-31(10-15(14)8-30)21(33)34-11-12-1-3-16(4-2-12)35-22(24,25)26/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1
InChIKeyRCJRBCOWZWXTMR-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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270566) is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-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)cc1)N1C[C@@H]2CN(C(=O)c3cc(F)c4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is RCJRBCOWZWXTMR-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H19F4N5O4/c23-17-5-13(6-18-19(17)28-29-27-18)20(32)30-7-14-9-31(10-15(14)8-30)21(33)34-11-12-1-3-16(4-2-12)35-22(24,25)26/h1-6,14-15H,7-11H2,(H,27,28,29)/t14-,15-/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-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 [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(7-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).