1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

C26H22F3N3O5S — CID 147726043

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147726043) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 147726043
• Molecular Formula: C26H22F3N3O5S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C26H22F3N3O5S/c27-26(28,29)17-7-9-19(23(34)13-17)20-14-18(30-15-31-20)8-10-22(33)21-5-3-11-32(21)38(35,36)25-12-16-4-1-2-6-24(16)37-25/h1-2,4,6-7,9,12-15,21,34H,3,5,8,10-11H2/t21-/m0/s1
• InChIKey: GXMVJHXVJLHAQC-NRFANRHFSA-N
• XLogP: 4.97
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 147726043) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2O)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is GXMVJHXVJLHAQC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c27-26(28,29)17-7-9-19(23(34)13-17)20-14-18(30-15-31-20)8-10-22(33)21-5-3-11-32(21)38(35,36)25-12-16-4-1-2-6-24(16)37-25/h1-2,4,6-7,9,12-15,21,34H,3,5,8,10-11H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 545.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147726043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).