(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

C22H19F3N6O2 — CID 139458718

About (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 139458718) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
• PubChem CID: 139458718
• Molecular Formula: C22H19F3N6O2
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.15
• IUPAC Name: (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cn1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1
• InChI: InChI=1S/C22H19F3N6O2/c23-22(24,25)16-2-3-17(26-8-16)4-6-20(32)30-9-14-11-31(12-15(14)10-30)21(33)13-1-5-18-19(7-13)28-29-27-18/h1-8,14-15H,9-12H2,(H,27,28,29)/b6-4+
• InChIKey: NPDJYJXVWZWURW-GQCTYLIASA-N
• XLogP: 2.62
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (CID 139458718) is (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cn1)N1CC2CN(C(=O)c3ccc4n[nH]nc4c3)CC2C1.

What is the InChIKey of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?

The InChIKey is NPDJYJXVWZWURW-GQCTYLIASA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)16-2-3-17(26-8-16)4-6-20(32)30-9-14-11-31(12-15(14)10-30)21(33)13-1-5-18-19(7-13)28-29-27-18/h1-8,14-15H,9-12H2,(H,27,28,29)/b6-4+.

What are the key properties of (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?

(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 456.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 139458718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).