(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H20F4N4O2 — CID 118939453

IUPAC(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C24H20F4N4O2/c1-13-14-9-19(20(10-14)34-21-6-3-15(12-31-21)24(26,27)28)32(13)23(33)17-5-4-16(25)11-18(17)22-29-7-2-8-30-22/h2-8,11-14,19-20H,9-10H2,1H3
InChIKeyPQQNXXCNCHPGDI-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.77
Rot. Bonds4

About (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939453) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118939453
Molecular FormulaC24H20F4N4O2
Molecular Weight472.44 g/mol
Exact Mass472.15
IUPAC Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C24H20F4N4O2/c1-13-14-9-19(20(10-14)34-21-6-3-15(12-31-21)24(26,27)28)32(13)23(33)17-5-4-16(25)11-18(17)22-29-7-2-8-30-22/h2-8,11-14,19-20H,9-10H2,1H3
InChIKeyPQQNXXCNCHPGDI-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

Analyze (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939453) is (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccc(F)cc1-c1ncccn1.
What is the InChIKey of (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is PQQNXXCNCHPGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2/c1-13-14-9-19(20(10-14)34-21-6-3-15(12-31-21)24(26,27)28)32(13)23(33)17-5-4-16(25)11-18(17)22-29-7-2-8-30-22/h2-8,11-14,19-20H,9-10H2,1H3.
What are the key properties of (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-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 (4-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).