9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C19H23F6N5O3 — CID 123723768

IUPAC9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(C1)N2CC1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-16(28-6-11)29-2-1-26-7-14(29)8-30-12-3-15(31)4-13(30)10-33-9-12/h5-6,12-14,26,32H,1-4,7-10H2
InChIKeyWBGPOFGXOHNVEI-UHFFFAOYSA-N
MW483.41 g/mol
LogP1.00
Rot. Bonds4

About 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 123723768) has the molecular formula C19H23F6N5O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID123723768
Molecular FormulaC19H23F6N5O3
Molecular Weight483.41 g/mol
Exact Mass483.17
IUPAC Name9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(C1)N2CC1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-16(28-6-11)29-2-1-26-7-14(29)8-30-12-3-15(31)4-13(30)10-33-9-12/h5-6,12-14,26,32H,1-4,7-10H2
InChIKeyWBGPOFGXOHNVEI-UHFFFAOYSA-N
XLogP1.00
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 123723768) is 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is O=C1CC2COCC(C1)N2CC1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is WBGPOFGXOHNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-16(28-6-11)29-2-1-26-7-14(29)8-30-12-3-15(31)4-13(30)10-33-9-12/h5-6,12-14,26,32H,1-4,7-10H2.
What are the key properties of 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 483.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 123723768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).