(4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

C32H29F9N2O5S — CID 118217674

About (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

(4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (PubChem CID 118217674) has the molecular formula C32H29F9N2O5S and a molecular weight of 724.64 g/mol. Its IUPAC name is (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
• PubChem CID: 118217674
• Molecular Formula: C32H29F9N2O5S
• Molecular Weight: 724.64 g/mol
• Exact Mass: 724.17
• IUPAC Name: (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
• SMILES: NC1(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCOCC1
• InChI: InChI=1S/C32H29F9N2O5S/c33-22-8-10-23(11-9-22)49(45,46)29(12-15-43(19-29)27(44)28(42)13-16-47-17-14-28)20-4-6-21(7-5-20)30(31(36,37)38,32(39,40)41)48-18-24-25(34)2-1-3-26(24)35/h1-11H,12-19,42H2/t29-/m0/s1
• InChIKey: FSCCTNMQVLPYFM-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The IUPAC name of (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (CID 118217674) is (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The canonical SMILES for (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is NC1(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCOCC1.

What is the InChIKey of (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

The InChIKey is FSCCTNMQVLPYFM-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29F9N2O5S/c33-22-8-10-23(11-9-22)49(45,46)29(12-15-43(19-29)27(44)28(42)13-16-47-17-14-28)20-4-6-21(7-5-20)30(31(36,37)38,32(39,40)41)48-18-24-25(34)2-1-3-26(24)35/h1-11H,12-19,42H2/t29-/m0/s1.

What are the key properties of (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?

(4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 724.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminooxan-4-yl)-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).