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

C20H25F6N5O3 — CID 123900279

IUPAC9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=C(C1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)N1C2COCC1CC(O)C2
InChIInChI=1S/C20H25F6N5O3/c1-11(31-13-4-15(32)5-14(31)10-34-9-13)16-8-27-2-3-30(16)17-28-6-12(7-29-17)18(33,19(21,22)23)20(24,25)26/h6-7,13-16,27,32-33H,1-5,8-10H2
InChIKeyFJBQBWYKBSXGGK-UHFFFAOYSA-N
MW497.44 g/mol
LogP1.30
Rot. Bonds4

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

9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 123900279) has the molecular formula C20H25F6N5O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID123900279
Molecular FormulaC20H25F6N5O3
Molecular Weight497.44 g/mol
Exact Mass497.19
IUPAC Name9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESC=C(C1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)N1C2COCC1CC(O)C2
InChIInChI=1S/C20H25F6N5O3/c1-11(31-13-4-15(32)5-14(31)10-34-9-13)16-8-27-2-3-30(16)17-28-6-12(7-29-17)18(33,19(21,22)23)20(24,25)26/h6-7,13-16,27,32-33H,1-5,8-10H2
InChIKeyFJBQBWYKBSXGGK-UHFFFAOYSA-N
XLogP1.30
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-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-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 123900279) is 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is C=C(C1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1)N1C2COCC1CC(O)C2.
What is the InChIKey of 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is FJBQBWYKBSXGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6N5O3/c1-11(31-13-4-15(32)5-14(31)10-34-9-13)16-8-27-2-3-30(16)17-28-6-12(7-29-17)18(33,19(21,22)23)20(24,25)26/h6-7,13-16,27,32-33H,1-5,8-10H2.
What are the key properties of 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 497.44 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]ethenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 123900279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).