(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C14H17F3N4O — CID 56865698

IUPAC(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)5-3-9-4-6-18-13(20-9)21-10-1-2-11(21)8-19-12(22)7-10/h4,6,10-11H,1-3,5,7-8H2,(H,19,22)/t10-,11+/m1/s1
InChIKeyMFMXCARWZNXWSR-MNOVXSKESA-N
MW314.31 g/mol
LogP1.83
Rot. Bonds3

About (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 56865698) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID56865698
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)5-3-9-4-6-18-13(20-9)21-10-1-2-11(21)8-19-12(22)7-10/h4,6,10-11H,1-3,5,7-8H2,(H,19,22)/t10-,11+/m1/s1
InChIKeyMFMXCARWZNXWSR-MNOVXSKESA-N
XLogP1.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 56865698) is (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is MFMXCARWZNXWSR-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)5-3-9-4-6-18-13(20-9)21-10-1-2-11(21)8-19-12(22)7-10/h4,6,10-11H,1-3,5,7-8H2,(H,19,22)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 314.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 56865698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).