2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H21F8NO3S — CID 118208121

IUPAC2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H21F8NO3S/c27-19-7-9-20(10-8-19)39(37,38)23(12-13-35(16-23)15-17-4-2-1-3-5-17)18-6-11-21(22(28)14-18)24(36,25(29,30)31)26(32,33)34/h1-11,14,36H,12-13,15-16H2/t23-/m0/s1
InChIKeyUIUDLIVZJHRENV-QHCPKHFHSA-N
MW579.51 g/mol
LogP5.85
Rot. Bonds6

About 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118208121) has the molecular formula C26H21F8NO3S and a molecular weight of 579.51 g/mol. Its IUPAC name is 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118208121
Molecular FormulaC26H21F8NO3S
Molecular Weight579.51 g/mol
Exact Mass579.11
IUPAC Name2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H21F8NO3S/c27-19-7-9-20(10-8-19)39(37,38)23(12-13-35(16-23)15-17-4-2-1-3-5-17)18-6-11-21(22(28)14-18)24(36,25(29,30)31)26(32,33)34/h1-11,14,36H,12-13,15-16H2/t23-/m0/s1
InChIKeyUIUDLIVZJHRENV-QHCPKHFHSA-N
XLogP5.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118208121) is 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(c1ccc(F)cc1)[C@@]1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c2)CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UIUDLIVZJHRENV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F8NO3S/c27-19-7-9-20(10-8-19)39(37,38)23(12-13-35(16-23)15-17-4-2-1-3-5-17)18-6-11-21(22(28)14-18)24(36,25(29,30)31)26(32,33)34/h1-11,14,36H,12-13,15-16H2/t23-/m0/s1.
What are the key properties of 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 579.51 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-benzyl-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118208121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).