[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

C15H23F3N2O — CID 102679652

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-8-10-4-3-7-19-13(10)9-20/h10-13,19H,1-9H2/t10-,11?,12?,13+/m0/s1
InChIKeySOYOHVLKIJZEHZ-YWPUVAFDSA-N
MW304.36 g/mol
LogP2.57
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 102679652) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID102679652
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-8-10-4-3-7-19-13(10)9-20/h10-13,19H,1-9H2/t10-,11?,12?,13+/m0/s1
InChIKeySOYOHVLKIJZEHZ-YWPUVAFDSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 102679652) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCCC1C(F)(F)F)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is SOYOHVLKIJZEHZ-YWPUVAFDSA-N. The full InChI is InChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-8-10-4-3-7-19-13(10)9-20/h10-13,19H,1-9H2/t10-,11?,12?,13+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 304.36 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 102679652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).