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

C15H23F3N2O — CID 114908901

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CN1)N1CCCC2CCCC21
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)11-6-7-12(19-9-11)14(21)20-8-2-4-10-3-1-5-13(10)20/h10-13,19H,1-9H2
InChIKeyKWPIOIIVDWMVHD-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.71
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone (PubChem CID 114908901) 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-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone
PubChem CID114908901
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CN1)N1CCCC2CCCC21
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)11-6-7-12(19-9-11)14(21)20-8-2-4-10-3-1-5-13(10)20/h10-13,19H,1-9H2
InChIKeyKWPIOIIVDWMVHD-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone (CID 114908901) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone is O=C(C1CCC(C(F)(F)F)CN1)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone?
The InChIKey is KWPIOIIVDWMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c16-15(17,18)11-6-7-12(19-9-11)14(21)20-8-2-4-10-3-1-5-13(10)20/h10-13,19H,1-9H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone has a molecular weight of 304.36 g/mol, XLogP of 2.71, 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-octahydrocyclopenta[b]pyridin-1-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone is sourced from PubChem (CID 114908901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).