cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone

C27H25F10NO3S — CID 134374196

About cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone

cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone (PubChem CID 134374196) has the molecular formula C27H25F10NO3S and a molecular weight of 633.55 g/mol. Its IUPAC name is cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone
• PubChem CID: 134374196
• Molecular Formula: C27H25F10NO3S
• Molecular Weight: 633.55 g/mol
• Exact Mass: 633.14
• IUPAC Name: cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone
• SMILES: O=C(C1CCCCC1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C27H25F10NO3S/c28-24(26(32,33)34,27(35,36)37)19-11-9-18(10-12-19)23(13-14-38(16-23)22(39)17-5-2-1-3-6-17)42(40,41)21-8-4-7-20(15-21)25(29,30)31/h4,7-12,15,17H,1-3,5-6,13-14,16H2
• InChIKey: GFWPEEURYLVDCS-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone?

The IUPAC name of cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone (CID 134374196) is cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone?

The canonical SMILES for cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone is O=C(C1CCCCC1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone?

The InChIKey is GFWPEEURYLVDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F10NO3S/c28-24(26(32,33)34,27(35,36)37)19-11-9-18(10-12-19)23(13-14-38(16-23)22(39)17-5-2-1-3-6-17)42(40,41)21-8-4-7-20(15-21)25(29,30)31/h4,7-12,15,17H,1-3,5-6,13-14,16H2.

What are the key properties of cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone?

cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 633.55 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 134374196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).