[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C25H27F6N3O6 — CID 127021828

IUPAC[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16;2*3-2(4,5)1(6)7/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3;2*(H,6,7)/t18-,19+,20?;;/m1../s1
InChIKeyJSVORSUWABONQQ-VMVUWILASA-N
MW579.49 g/mol
LogP4.51
Rot. Bonds4

About [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021828) has the molecular formula C25H27F6N3O6 and a molecular weight of 579.49 g/mol. Its IUPAC name is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021828
Molecular FormulaC25H27F6N3O6
Molecular Weight579.49 g/mol
Exact Mass579.18
IUPAC Name[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16;2*3-2(4,5)1(6)7/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3;2*(H,6,7)/t18-,19+,20?;;/m1../s1
InChIKeyJSVORSUWABONQQ-VMVUWILASA-N
XLogP4.51
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127021828) is [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2C[C@H]3CCCC(OCc4cccnc4)[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JSVORSUWABONQQ-VMVUWILASA-N. The full InChI is InChI=1S/C21H25N3O2.2C2HF3O2/c1-15-7-8-17(11-23-15)21(25)24-12-18-5-2-6-20(19(18)13-24)26-14-16-4-3-9-22-10-16;2*3-2(4,5)1(6)7/h3-4,7-11,18-20H,2,5-6,12-14H2,1H3;2*(H,6,7)/t18-,19+,20?;;/m1../s1.
What are the key properties of [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).