(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

C24H28F3N3OS — CID 98123422

About (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (PubChem CID 98123422) has the molecular formula C24H28F3N3OS and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• PubChem CID: 98123422
• Molecular Formula: C24H28F3N3OS
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.19
• IUPAC Name: (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
• SMILES: C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2
• InChI: InChI=1S/C24H28F3N3OS/c1-15(20(31)30-14-23(4)12-17(30)11-22(2,3)13-23)32-21-28-18(16-8-6-5-7-9-16)10-19(29-21)24(25,26)27/h5-10,15,17H,11-14H2,1-4H3/t15-,17-,23+/m0/s1
• InChIKey: QHHUMTMWLBXVNP-WSZRMNBISA-N
• XLogP: 6.07
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?

The IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one (CID 98123422) is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?

The canonical SMILES for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2.

What is the InChIKey of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?

The InChIKey is QHHUMTMWLBXVNP-WSZRMNBISA-N. The full InChI is InChI=1S/C24H28F3N3OS/c1-15(20(31)30-14-23(4)12-17(30)11-22(2,3)13-23)32-21-28-18(16-8-6-5-7-9-16)10-19(29-21)24(25,26)27/h5-10,15,17H,11-14H2,1-4H3/t15-,17-,23+/m0/s1.

What are the key properties of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one?

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one has a molecular weight of 463.57 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one is sourced from PubChem (CID 98123422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).