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

C23H22F3N5O4 — CID 118270520

IUPAC[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cc2n[nH]nc2cc1C(=O)N1C[C@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C23H22F3N5O4/c1-13-6-19-20(28-29-27-19)7-18(13)21(32)30-8-15-10-31(11-16(15)9-30)22(33)34-12-14-2-4-17(5-3-14)35-23(24,25)26/h2-7,15-16H,8-12H2,1H3,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyBYSFXEXFSUTJOY-HOTGVXAUSA-N
MW489.45 g/mol
LogP3.51
Rot. Bonds4

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

[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270520) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-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-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270520
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1cc2n[nH]nc2cc1C(=O)N1C[C@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C23H22F3N5O4/c1-13-6-19-20(28-29-27-19)7-18(13)21(32)30-8-15-10-31(11-16(15)9-30)22(33)34-12-14-2-4-17(5-3-14)35-23(24,25)26/h2-7,15-16H,8-12H2,1H3,(H,27,28,29)/t15-,16-/m0/s1
InChIKeyBYSFXEXFSUTJOY-HOTGVXAUSA-N
XLogP3.51
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-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-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270520) is [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-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-(6-methyl-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-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1cc2n[nH]nc2cc1C(=O)N1C[C@H]2CN(C(=O)OCc3ccc(OC(F)(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BYSFXEXFSUTJOY-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-13-6-19-20(28-29-27-19)7-18(13)21(32)30-8-15-10-31(11-16(15)9-30)22(33)34-12-14-2-4-17(5-3-14)35-23(24,25)26/h2-7,15-16H,8-12H2,1H3,(H,27,28,29)/t15-,16-/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.51, 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-(6-methyl-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).