(8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C21H19F6N3O4S — CID 90217815

About (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

(8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90217815) has the molecular formula C21H19F6N3O4S and a molecular weight of 523.46 g/mol. Its IUPAC name is (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
• PubChem CID: 90217815
• Molecular Formula: C21H19F6N3O4S
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.10
• IUPAC Name: (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
• SMILES: O=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)CN12
• InChI: InChI=1S/C21H19F6N3O4S/c22-20(23,24)13-2-1-3-17(8-13)35(32,33)29-7-6-19(31)30-12-16(9-15(30)11-29)34-18-5-4-14(10-28-18)21(25,26)27/h1-5,8,10,15-16H,6-7,9,11-12H2/t15-,16-/m1/s1
• InChIKey: SVWJENPIVXKTNH-HZPDHXFCSA-N
• XLogP: 3.56
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?

The IUPAC name of (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90217815) is (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

What is the SMILES notation for (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?

The canonical SMILES for (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is O=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)CN12.

What is the InChIKey of (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?

The InChIKey is SVWJENPIVXKTNH-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H19F6N3O4S/c22-20(23,24)13-2-1-3-17(8-13)35(32,33)29-7-6-19(31)30-12-16(9-15(30)11-29)34-18-5-4-14(10-28-18)21(25,26)27/h1-5,8,10,15-16H,6-7,9,11-12H2/t15-,16-/m1/s1.

What are the key properties of (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?

(8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 523.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90217815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).