1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate

C29H28F3NO4S2 — CID 158423762

About 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate

1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate (PubChem CID 158423762) has the molecular formula C29H28F3NO4S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate.

Molecular Properties

• Compound Name: 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate
• PubChem CID: 158423762
• Molecular Formula: C29H28F3NO4S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.14
• IUPAC Name: 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate
• SMILES: O.O=C(CCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C29H26F3NO3S2.H2O/c30-29(31,32)23-11-13-24(14-12-23)37-19-21-6-3-5-20(17-21)10-15-26(34)25-8-4-16-33(25)38(35)28-18-22-7-1-2-9-27(22)36-28;/h1-3,5-7,9,11-14,17-18,25H,4,8,10,15-16,19H2;1H2
• InChIKey: MAKDTQAHHTVWMK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 82.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?

The IUPAC name of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate (CID 158423762) is 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate.

What is the SMILES notation for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?

The canonical SMILES for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate is O.O=C(CCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)c1cc2ccccc2o1.

What is the InChIKey of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?

The InChIKey is MAKDTQAHHTVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3S2.H2O/c30-29(31,32)23-11-13-24(14-12-23)37-19-21-6-3-5-20(17-21)10-15-26(34)25-8-4-16-33(25)38(35)28-18-22-7-1-2-9-27(22)36-28;/h1-3,5-7,9,11-14,17-18,25H,4,8,10,15-16,19H2;1H2.

What are the key properties of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?

1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate has a molecular weight of 575.67 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate is sourced from PubChem (CID 158423762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).