1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

C24H18F7N5O3S — CID 147849767

About 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 147849767) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 147849767
• Molecular Formula: C24H18F7N5O3S
• Molecular Weight: 589.49 g/mol
• Exact Mass: 589.10
• IUPAC Name: 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H18F7N5O3S/c25-14-1-4-17(5-2-14)40(38,39)36-16-7-12(8-16)20(36)19(37)6-3-15-9-18(35-22(34-15)24(29,30)31)13-10-32-21(33-11-13)23(26,27)28/h1-2,4-5,9-12,16,20H,3,6-8H2/t12?,16?,20-/m0/s1
• InChIKey: HUOZZXKZLDHFDG-AEABFECFSA-N
• XLogP: 4.46
• TPSA: 106.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (CID 147849767) is 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C(F)(F)F)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?

The InChIKey is HUOZZXKZLDHFDG-AEABFECFSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-14-1-4-17(5-2-14)40(38,39)36-16-7-12(8-16)20(36)19(37)6-3-15-9-18(35-22(34-15)24(29,30)31)13-10-32-21(33-11-13)23(26,27)28/h1-2,4-5,9-12,16,20H,3,6-8H2/t12?,16?,20-/m0/s1.

What are the key properties of 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one?

1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 589.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147849767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).