(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

C21H19F6N3O4S — CID 90217577

IUPAC(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
SMILESO=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCCN12
InChIInChI=1S/C21H19F6N3O4S/c22-20(23,24)13-2-5-16(6-3-13)35(32,33)29-8-1-9-30-15(12-29)10-17(19(30)31)34-18-7-4-14(11-28-18)21(25,26)27/h2-7,11,15,17H,1,8-10,12H2/t15-,17+/m0/s1
InChIKeyXRLJHAOHRRLLBX-DOTOQJQBSA-N
MW523.46 g/mol
LogP3.56
Rot. Bonds4

About (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

(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 (PubChem CID 90217577) has the molecular formula C21H19F6N3O4S and a molecular weight of 523.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90217577
Molecular FormulaC21H19F6N3O4S
Molecular Weight523.46 g/mol
Exact Mass523.10
IUPAC Name(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
SMILESO=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCCN12
InChIInChI=1S/C21H19F6N3O4S/c22-20(23,24)13-2-5-16(6-3-13)35(32,33)29-8-1-9-30-15(12-29)10-17(19(30)31)34-18-7-4-14(11-28-18)21(25,26)27/h2-7,11,15,17H,1,8-10,12H2/t15-,17+/m0/s1
InChIKeyXRLJHAOHRRLLBX-DOTOQJQBSA-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,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 with MolForge

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Related Compounds

(2R,9aS)-8-[3-(trifluoromethyl)phenyl]sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 118298684
(2S,9aS)-8-[3-(trifluoromethyl)phenyl]sulfonyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
CID 118298683
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4,5,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-one
CID 90217804
(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,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
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
(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
2-[1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 133446162
N-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]sulfonylphenyl]acetamide
CID 122247737
(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
2-[1-(2,4-difluorophenyl)sulfonylazetidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 122247754

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCCN12.
What is the InChIKey of (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?
The InChIKey is XRLJHAOHRRLLBX-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H19F6N3O4S/c22-20(23,24)13-2-5-16(6-3-13)35(32,33)29-8-1-9-30-15(12-29)10-17(19(30)31)34-18-7-4-14(11-28-18)21(25,26)27/h2-7,11,15,17H,1,8-10,12H2/t15-,17+/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 90217577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).