9-[[(2R)-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-ol

C19H25F6N5O3 — CID 86670354

IUPAC9-[[(2R)-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-ol
SMILESOC1CC2COCC(C1)N2C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H25F6N5O3/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/h5-6,12-15,26,31-32H,1-4,7-10H2/t12?,13?,14-,15?/m1/s1
InChIKeyXGJNSYZZRJGGIT-MIGSVPMKSA-N
MW485.43 g/mol
LogP0.79
Rot. Bonds4

About 9-[[(2R)-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-ol

9-[[(2R)-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-ol (PubChem CID 86670354) has the molecular formula C19H25F6N5O3 and a molecular weight of 485.43 g/mol. Its IUPAC name is 9-[[(2R)-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-ol.

Molecular Properties

Compound Name9-[[(2R)-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-ol
PubChem CID86670354
Molecular FormulaC19H25F6N5O3
Molecular Weight485.43 g/mol
Exact Mass485.19
IUPAC Name9-[[(2R)-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-ol
SMILESOC1CC2COCC(C1)N2C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C19H25F6N5O3/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/h5-6,12-15,26,31-32H,1-4,7-10H2/t12?,13?,14-,15?/m1/s1
InChIKeyXGJNSYZZRJGGIT-MIGSVPMKSA-N
XLogP0.79
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[[(2R)-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2R)-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-ol?
The IUPAC name of 9-[[(2R)-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-ol (CID 86670354) is 9-[[(2R)-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-ol.
What is the SMILES notation for 9-[[(2R)-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-ol?
The canonical SMILES for 9-[[(2R)-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-ol is OC1CC2COCC(C1)N2C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 9-[[(2R)-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-ol?
The InChIKey is XGJNSYZZRJGGIT-MIGSVPMKSA-N. The full InChI is InChI=1S/C19H25F6N5O3/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/h5-6,12-15,26,31-32H,1-4,7-10H2/t12?,13?,14-,15?/m1/s1.
What are the key properties of 9-[[(2R)-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-ol?
9-[[(2R)-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-ol has a molecular weight of 485.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2R)-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-ol is sourced from PubChem (CID 86670354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).