cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone

C28H29F8NO3S — CID 134374390

About cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone

cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone (PubChem CID 134374390) has the molecular formula C28H29F8NO3S and a molecular weight of 611.60 g/mol. Its IUPAC name is cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
• PubChem CID: 134374390
• Molecular Formula: C28H29F8NO3S
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.17
• IUPAC Name: cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone
• SMILES: CCOC(c1ccc([C@]2(S(=O)c3ccc(F)cc3)CCN(C(=O)C3CCCCC3)C2)cc1F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C28H29F8NO3S/c1-2-40-26(27(31,32)33,28(34,35)36)22-13-8-19(16-23(22)30)25(41(39)21-11-9-20(29)10-12-21)14-15-37(17-25)24(38)18-6-4-3-5-7-18/h8-13,16,18H,2-7,14-15,17H2,1H3/t25-,41?/m0/s1
• InChIKey: FSHYAJDJBPULCL-LZBJMVSRSA-N
• XLogP: 7.14
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?

The IUPAC name of cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone (CID 134374390) is cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?

The canonical SMILES for cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone is CCOC(c1ccc([C@]2(S(=O)c3ccc(F)cc3)CCN(C(=O)C3CCCCC3)C2)cc1F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?

The InChIKey is FSHYAJDJBPULCL-LZBJMVSRSA-N. The full InChI is InChI=1S/C28H29F8NO3S/c1-2-40-26(27(31,32)33,28(34,35)36)22-13-8-19(16-23(22)30)25(41(39)21-11-9-20(29)10-12-21)14-15-37(17-25)24(38)18-6-4-3-5-7-18/h8-13,16,18H,2-7,14-15,17H2,1H3/t25-,41?/m0/s1.

What are the key properties of cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone?

cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone has a molecular weight of 611.60 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[(3R)-3-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-fluorophenyl]-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134374390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).