4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

C17H20F3N3O2 — CID 133124353

IUPAC4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)7-6-15(24)23-10-12-4-5-13(23)11-22(9-12)16(25)14-3-1-2-8-21-14/h1-3,8,12-13H,4-7,9-11H2/t12-,13+/m1/s1
InChIKeyJZXBCKRWIPEROQ-OLZOCXBDSA-N
MW355.36 g/mol
LogP2.49
Rot. Bonds3

About 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (PubChem CID 133124353) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
PubChem CID133124353
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)7-6-15(24)23-10-12-4-5-13(23)11-22(9-12)16(25)14-3-1-2-8-21-14/h1-3,8,12-13H,4-7,9-11H2/t12-,13+/m1/s1
InChIKeyJZXBCKRWIPEROQ-OLZOCXBDSA-N
XLogP2.49
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one (CID 133124353) is 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is O=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
The InChIKey is JZXBCKRWIPEROQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)7-6-15(24)23-10-12-4-5-13(23)11-22(9-12)16(25)14-3-1-2-8-21-14/h1-3,8,12-13H,4-7,9-11H2/t12-,13+/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one?
4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one is sourced from PubChem (CID 133124353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).