(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

C22H20F6N2O4S — CID 118298684

IUPAC(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
SMILESO=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCCN12
InChIInChI=1S/C22H20F6N2O4S/c23-21(24,25)13-3-1-4-16(9-13)35(32,33)17-5-2-8-30-15(10-17)11-18(20(30)31)34-19-7-6-14(12-29-19)22(26,27)28/h1,3-4,6-7,9,12,15,17-18H,2,5,8,10-11H2/t15-,17?,18-/m1/s1
InChIKeySDQIYQVAVNQJDX-NEBWYHTOSA-N
MW522.47 g/mol
LogP4.49
Rot. Bonds4

About (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

(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 (PubChem CID 118298684) has the molecular formula C22H20F6N2O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118298684
Molecular FormulaC22H20F6N2O4S
Molecular Weight522.47 g/mol
Exact Mass522.10
IUPAC Name(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
SMILESO=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCCN12
InChIInChI=1S/C22H20F6N2O4S/c23-21(24,25)13-3-1-4-16(9-13)35(32,33)17-5-2-8-30-15(10-17)11-18(20(30)31)34-19-7-6-14(12-29-19)22(26,27)28/h1,3-4,6-7,9,12,15,17-18H,2,5,8,10-11H2/t15-,17?,18-/m1/s1
InChIKeySDQIYQVAVNQJDX-NEBWYHTOSA-N
XLogP4.49
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
1-(3-methoxycyclobutyl)sulfonyl-3-(trifluoromethyl)benzene
CID 67054918
2-(1-cyclopropylsulfonylazetidin-3-yl)oxy-5-(trifluoromethyl)pyridine
CID 122247778
2-[4-(trifluoromethyl)phenyl]-5-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]-1H-imidazole
CID 88933161
6-[[(7R,8aS)-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]oxy]pyridine-3-carbonitrile
CID 89480498
(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
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 90217782
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](Oc2ccc(C(F)(F)F)cn2)C[C@H]2CC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCCN12.
What is the InChIKey of (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?
The InChIKey is SDQIYQVAVNQJDX-NEBWYHTOSA-N. The full InChI is InChI=1S/C22H20F6N2O4S/c23-21(24,25)13-3-1-4-16(9-13)35(32,33)17-5-2-8-30-15(10-17)11-18(20(30)31)34-19-7-6-14(12-29-19)22(26,27)28/h1,3-4,6-7,9,12,15,17-18H,2,5,8,10-11H2/t15-,17?,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).