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

C25H19F7N4O3S — CID 158513746

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

1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (PubChem CID 158513746) has the molecular formula C25H19F7N4O3S and a molecular weight of 588.51 g/mol. Its IUPAC name is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 158513746
• Molecular Formula: C25H19F7N4O3S
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.11
• IUPAC Name: 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-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)C1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H19F7N4O3S/c26-15-1-4-17(5-2-15)40(38,39)21-13-7-12(8-13)20(21)19(37)6-3-16-9-18(36-23(35-16)25(30,31)32)14-10-33-22(34-11-14)24(27,28)29/h1-2,4-5,9-13,20-21H,3,6-8H2/t12?,13?,20-,21?/m0/s1
• InChIKey: HLJJUZJTFFJMIG-KMQCITTJSA-N
• XLogP: 5.11
• TPSA: 102.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one (CID 158513746) is 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-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)C1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is HLJJUZJTFFJMIG-KMQCITTJSA-N. The full InChI is InChI=1S/C25H19F7N4O3S/c26-15-1-4-17(5-2-15)40(38,39)21-13-7-12(8-13)20(21)19(37)6-3-16-9-18(36-23(35-16)25(30,31)32)14-10-33-22(34-11-14)24(27,28)29/h1-2,4-5,9-13,20-21H,3,6-8H2/t12?,13?,20-,21?/m0/s1.

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

1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one has a molecular weight of 588.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-bicyclo[2.1.1]hexanyl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 158513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).