[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone

C25H23F8NO5S — CID 118217599

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(O)CCOCC1
InChIInChI=1S/C25H23F8NO5S/c26-18-5-7-19(8-6-18)40(37,38)22(9-12-34(15-22)20(35)21(36)10-13-39-14-11-21)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,36H,9-15H2/t22-/m0/s1
InChIKeyZAJAIOIIRXVRGH-QFIPXVFZSA-N
MW601.51 g/mol
LogP4.56
Rot. Bonds5

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone (PubChem CID 118217599) has the molecular formula C25H23F8NO5S and a molecular weight of 601.51 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
PubChem CID118217599
Molecular FormulaC25H23F8NO5S
Molecular Weight601.51 g/mol
Exact Mass601.12
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(O)CCOCC1
InChIInChI=1S/C25H23F8NO5S/c26-18-5-7-19(8-6-18)40(37,38)22(9-12-34(15-22)20(35)21(36)10-13-39-14-11-21)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,36H,9-15H2/t22-/m0/s1
InChIKeyZAJAIOIIRXVRGH-QFIPXVFZSA-N
XLogP4.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone (CID 118217599) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone is O=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(O)CCOCC1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone?
The InChIKey is ZAJAIOIIRXVRGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F8NO5S/c26-18-5-7-19(8-6-18)40(37,38)22(9-12-34(15-22)20(35)21(36)10-13-39-14-11-21)16-1-3-17(4-2-16)23(27,24(28,29)30)25(31,32)33/h1-8,36H,9-15H2/t22-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone has a molecular weight of 601.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone is sourced from PubChem (CID 118217599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).