1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one

C26H22F3N3O4S — CID 147916376

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one (PubChem CID 147916376) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
• PubChem CID: 147916376
• Molecular Formula: C26H22F3N3O4S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
• SMILES: O=C(CCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C26H22F3N3O4S/c27-26(28,29)25-30-15-20(16-31-25)18-7-3-5-17(13-18)10-11-22(33)21-8-4-12-32(21)37(34,35)24-14-19-6-1-2-9-23(19)36-24/h1-3,5-7,9,13-16,21H,4,8,10-12H2/t21-/m0/s1
• InChIKey: IHDLVBLLOZWTAD-NRFANRHFSA-N
• XLogP: 5.26
• TPSA: 93.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one (CID 147916376) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one is O=C(CCc1cccc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

The InChIKey is IHDLVBLLOZWTAD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c27-26(28,29)25-30-15-20(16-31-25)18-7-3-5-17(13-18)10-11-22(33)21-8-4-12-32(21)37(34,35)24-14-19-6-1-2-9-23(19)36-24/h1-3,5-7,9,13-16,21H,4,8,10-12H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one?

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one has a molecular weight of 529.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one is sourced from PubChem (CID 147916376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).