(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C24H20F4N4O2 — CID 118939524

About (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939524) has the molecular formula C24H20F4N4O2 and a molecular weight of 472.44 g/mol. Its IUPAC name is (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-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)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118939524
• Molecular Formula: C24H20F4N4O2
• Molecular Weight: 472.44 g/mol
• Exact Mass: 472.15
• IUPAC Name: (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: C[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccc(F)cc1-c1ncccn1
• InChI: 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/t13-,14-,19+,20-/m1/s1
• InChIKey: PQQNXXCNCHPGDI-VPCNSNALSA-N
• XLogP: 4.77
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.44
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-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)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939524) is (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-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)-[(1S,3R,4R,6R)-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)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccc(F)cc1-c1ncccn1.

What is the InChIKey of (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is PQQNXXCNCHPGDI-VPCNSNALSA-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/t13-,14-,19+,20-/m1/s1.

What are the key properties of (4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,3R,4R,6R)-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)-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).