1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C23H21F8NO4S — CID 118217586

IUPAC1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F8NO4S/c1-19(2,34)18(33)32-12-11-20(13-32,37(35,36)17-9-7-16(24)8-10-17)14-3-5-15(6-4-14)21(25,22(26,27)28)23(29,30)31/h3-10,34H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyQUURJIGQKSGQJZ-FQEVSTJZSA-N
MW559.48 g/mol
LogP4.79
Rot. Bonds5

About 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 118217586) has the molecular formula C23H21F8NO4S and a molecular weight of 559.48 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID118217586
Molecular FormulaC23H21F8NO4S
Molecular Weight559.48 g/mol
Exact Mass559.11
IUPAC Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H21F8NO4S/c1-19(2,34)18(33)32-12-11-20(13-32,37(35,36)17-9-7-16(24)8-10-17)14-3-5-15(6-4-14)21(25,22(26,27)28)23(29,30)31/h3-10,34H,11-13H2,1-2H3/t20-/m0/s1
InChIKeyQUURJIGQKSGQJZ-FQEVSTJZSA-N
XLogP4.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 118217586) is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is QUURJIGQKSGQJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F8NO4S/c1-19(2,34)18(33)32-12-11-20(13-32,37(35,36)17-9-7-16(24)8-10-17)14-3-5-15(6-4-14)21(25,22(26,27)28)23(29,30)31/h3-10,34H,11-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 559.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 118217586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).