3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

C14H18F3N3O — CID 114610611

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)9-20-6-1-2-12(20)13(21)19-7-5-10-3-4-11(8-19)18-10/h1-2,6,10-11,18H,3-5,7-9H2
InChIKeyIBXLSEZXQBJIFH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.02
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114610611) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
PubChem CID114610611
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)9-20-6-1-2-12(20)13(21)19-7-5-10-3-4-11(8-19)18-10/h1-2,6,10-11,18H,3-5,7-9H2
InChIKeyIBXLSEZXQBJIFH-UHFFFAOYSA-N
XLogP2.02
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone with MolForge

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Related Compounds

(4-amino-3-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610527
(3-amino-4-methylpiperidin-1-yl)-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610325
[3-(1-aminoethyl)pyrrolidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610644
[4-(2-aminoethyl)piperidin-1-yl]-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610353
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610462
4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 114608850
(1-ethylpyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43638941
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 119639477
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737597
(2R)-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]piperidine-2-carboxylic acid
CID 104939954
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-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone (CID 114610611) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is O=C(c1cccn1CC(F)(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is IBXLSEZXQBJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)9-20-6-1-2-12(20)13(21)19-7-5-10-3-4-11(8-19)18-10/h1-2,6,10-11,18H,3-5,7-9H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 301.31 g/mol, XLogP of 2.02, 2 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-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114610611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).