(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C24H20F4N4O2 — CID 86271039

IUPAC(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O2/c25-17-4-1-3-16(21(17)22-29-9-2-10-30-22)23(33)32-13-14-5-7-18(32)19(11-14)34-20-8-6-15(12-31-20)24(26,27)28/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2
InChIKeyBYDOEQGCDFRBPZ-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.77
Rot. Bonds4

About (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86271039) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86271039
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20F4N4O2/c25-17-4-1-3-16(21(17)22-29-9-2-10-30-22)23(33)32-13-14-5-7-18(32)19(11-14)34-20-8-6-15(12-31-20)24(26,27)28/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2
InChIKeyBYDOEQGCDFRBPZ-UHFFFAOYSA-N
XLogP4.77
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86271039) is (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is BYDOEQGCDFRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c25-17-4-1-3-16(21(17)22-29-9-2-10-30-22)23(33)32-13-14-5-7-18(32)19(11-14)34-20-8-6-15(12-31-20)24(26,27)28/h1-4,6,8-10,12,14,18-19H,5,7,11,13H2.
What are the key properties of (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 472.44 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86271039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).