(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C21H19F6N3O4S — CID 90217595

IUPAC(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)nc3)CN12
InChIInChI=1S/C21H19F6N3O4S/c22-20(23,24)13-1-4-17(5-2-13)35(32,33)29-8-7-19(31)30-12-16(9-14(30)11-29)34-15-3-6-18(28-10-15)21(25,26)27/h1-6,10,14,16H,7-9,11-12H2/t14-,16-/m1/s1
InChIKeyRFTIIRUEFJUYRV-GDBMZVCRSA-N
MW523.46 g/mol
LogP3.56
Rot. Bonds4

About (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90217595) has the molecular formula C21H19F6N3O4S and a molecular weight of 523.46 g/mol. Its IUPAC name is (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID90217595
Molecular FormulaC21H19F6N3O4S
Molecular Weight523.46 g/mol
Exact Mass523.10
IUPAC Name(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)nc3)CN12
InChIInChI=1S/C21H19F6N3O4S/c22-20(23,24)13-1-4-17(5-2-13)35(32,33)29-8-7-19(31)30-12-16(9-14(30)11-29)34-15-3-6-18(28-10-15)21(25,26)27/h1-6,10,14,16H,7-9,11-12H2/t14-,16-/m1/s1
InChIKeyRFTIIRUEFJUYRV-GDBMZVCRSA-N
XLogP3.56
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one with MolForge

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Related Compounds

(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
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217913
(8R,9aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
CID 90217577
(8R,9aS)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217856
(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90218116
(7R,8aS)-7-(6-cyclopropylpyrazin-2-yl)oxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71544326
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutan-1-amine
CID 146203808
(8S,9aR)-2-(5-cyclopropylpyrazin-2-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217991
6-methyl-4-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]oxypyran-2-one
CID 121155728
1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 133424223
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873

Frequently Asked Questions

What is the IUPAC name of (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90217595) is (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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)c2ccc(C(F)(F)F)cc2)C[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)nc3)CN12.
What is the InChIKey of (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is RFTIIRUEFJUYRV-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H19F6N3O4S/c22-20(23,24)13-1-4-17(5-2-13)35(32,33)29-8-7-19(31)30-12-16(9-14(30)11-29)34-15-3-6-18(28-10-15)21(25,26)27/h1-6,10,14,16H,7-9,11-12H2/t14-,16-/m1/s1.
What are the key properties of (8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-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-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90217595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).