9-[[(2R)-2-[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 87058473

IUPAC9-[[(2R)-2-[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)N2C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CNCCN1
InChIInChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-15(28-6-11)16(9-26-1-2-29-16)10-30-12-3-14(31)4-13(30)8-33-7-12/h5-6,12-13,26,29,32H,1-4,7-10H2/t12?,13?,16-/m1/s1
InChIKeyWWRXKDVPGMONHN-SEEARECTSA-N
MW483.41 g/mol
LogP0.61
Rot. Bonds4

About 9-[[(2R)-2-[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-[[(2R)-2-[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 87058473) has the molecular formula C19H23F6N5O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 9-[[(2R)-2-[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-[[(2R)-2-[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 CID87058473
Molecular FormulaC19H23F6N5O3
Molecular Weight483.41 g/mol
Exact Mass483.17
IUPAC Name9-[[(2R)-2-[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)N2C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CNCCN1
InChIInChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-15(28-6-11)16(9-26-1-2-29-16)10-30-12-3-14(31)4-13(30)8-33-7-12/h5-6,12-13,26,29,32H,1-4,7-10H2/t12?,13?,16-/m1/s1
InChIKeyWWRXKDVPGMONHN-SEEARECTSA-N
XLogP0.61
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[[(2R)-2-[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-[[(2R)-2-[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-[[(2R)-2-[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 87058473) is 9-[[(2R)-2-[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-[[(2R)-2-[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-[[(2R)-2-[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)N2C[C@@]1(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)cn2)CNCCN1.
What is the InChIKey of 9-[[(2R)-2-[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 WWRXKDVPGMONHN-SEEARECTSA-N. The full InChI is InChI=1S/C19H23F6N5O3/c20-18(21,22)17(32,19(23,24)25)11-5-27-15(28-6-11)16(9-26-1-2-29-16)10-30-12-3-14(31)4-13(30)8-33-7-12/h5-6,12-13,26,29,32H,1-4,7-10H2/t12?,13?,16-/m1/s1.
What are the key properties of 9-[[(2R)-2-[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-[[(2R)-2-[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 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2R)-2-[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 87058473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).