(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole

C14H15F3N2O2S — CID 97349788

IUPAC(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)13-6-5-12(7-18-13)22(20,21)19-8-10-3-1-2-4-11(10)9-19/h1-2,5-7,10-11H,3-4,8-9H2/t10-,11+
InChIKeyJIKXCBPKUUPOQZ-PHIMTYICSA-N
MW332.35 g/mol
LogP2.69
Rot. Bonds2

About (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 97349788) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID97349788
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)13-6-5-12(7-18-13)22(20,21)19-8-10-3-1-2-4-11(10)9-19/h1-2,5-7,10-11H,3-4,8-9H2/t10-,11+
InChIKeyJIKXCBPKUUPOQZ-PHIMTYICSA-N
XLogP2.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole with MolForge

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Related Compounds

4-[(3R)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]morpholine
CID 129398340
1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 122068541
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanamine
CID 120709622
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 120709736
6-(trifluoromethyl)pyridine-3-sulfonamide
CID 59268886
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 133322846
1-[(2S)-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydroquinoxalin-1-yl]ethanol
CID 139393856
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328
5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268897
3-hydroxy-2-phenyl-1-[5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 138607574
N-cyclopent-3-en-1-yl-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 133362074

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 97349788) is (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is JIKXCBPKUUPOQZ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c15-14(16,17)13-6-5-12(7-18-13)22(20,21)19-8-10-3-1-2-4-11(10)9-19/h1-2,5-7,10-11H,3-4,8-9H2/t10-,11+.
What are the key properties of (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 332.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 97349788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).