3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone

C14H16F3N3O — CID 115737597

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)9-1-4-12(18-7-9)13(21)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyROQZUUATUMKCNE-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.07
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 115737597) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID115737597
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)9-1-4-12(18-7-9)13(21)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2
InChIKeyROQZUUATUMKCNE-UHFFFAOYSA-N
XLogP2.07
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3-methylpiperidin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737426
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
3,9-diazabicyclo[4.2.1]nonan-3-yl(quinoxalin-2-yl)methanone;dihydrochloride
CID 119635006
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;dihydrochloride
CID 119464987
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 119639477
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115577232
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119636698
4-[5-(trifluoromethyl)pyridine-2-carbonyl]morpholine-2-carbonitrile
CID 115616275
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 102679783
2-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]morpholin-2-yl]acetic acid
CID 120527605
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 115737597) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)cn1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is ROQZUUATUMKCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)9-1-4-12(18-7-9)13(21)20-6-5-10-2-3-11(8-20)19-10/h1,4,7,10-11,19H,2-3,5-6,8H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 299.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 115737597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).