5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C24H23F4N3O6S — CID 134367564

IUPAC5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCCCCOc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO
InChIInChI=1S/C24H23F4N3O6S/c1-2-3-6-36-19-8-15(10-29)18(25)9-20(19)37-22-12-31(13-23(22,33)14-32)38(34,35)21-5-4-17(24(26,27)28)7-16(21)11-30/h4-5,7-9,22,32-33H,2-3,6,12-14H2,1H3/t22-,23+/m0/s1
InChIKeyGUEWOTQXFSVGOF-XZOQPEGZSA-N
MW557.52 g/mol
LogP2.94
Rot. Bonds9

About 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 134367564) has the molecular formula C24H23F4N3O6S and a molecular weight of 557.52 g/mol. Its IUPAC name is 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID134367564
Molecular FormulaC24H23F4N3O6S
Molecular Weight557.52 g/mol
Exact Mass557.12
IUPAC Name5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESCCCCOc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO
InChIInChI=1S/C24H23F4N3O6S/c1-2-3-6-36-19-8-15(10-29)18(25)9-20(19)37-22-12-31(13-23(22,33)14-32)38(34,35)21-5-4-17(24(26,27)28)7-16(21)11-30/h4-5,7-9,22,32-33H,2-3,6,12-14H2,1H3/t22-,23+/m0/s1
InChIKeyGUEWOTQXFSVGOF-XZOQPEGZSA-N
XLogP2.94
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 134367564) is 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is CCCCOc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO.
What is the InChIKey of 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is GUEWOTQXFSVGOF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H23F4N3O6S/c1-2-3-6-36-19-8-15(10-29)18(25)9-20(19)37-22-12-31(13-23(22,33)14-32)38(34,35)21-5-4-17(24(26,27)28)7-16(21)11-30/h4-5,7-9,22,32-33H,2-3,6,12-14H2,1H3/t22-,23+/m0/s1.
What are the key properties of 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 557.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 134367564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).