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

C15H23F3N2O — CID 102679141

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCCC2CNCC21
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-7-3-4-10-8-19-9-13(10)20/h10-13,19H,1-9H2
InChIKeyVNRXMFLNDTWAFW-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.57
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 102679141) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID102679141
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCCC2CNCC21
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-7-3-4-10-8-19-9-13(10)20/h10-13,19H,1-9H2
InChIKeyVNRXMFLNDTWAFW-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone (CID 102679141) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCCC1C(F)(F)F)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is VNRXMFLNDTWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c16-15(17,18)12-6-2-1-5-11(12)14(21)20-7-3-4-10-8-19-9-13(10)20/h10-13,19H,1-9H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-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 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 102679141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).