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

C27H21F4N3O6S — CID 134367518

IUPAC4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile
SMILESN#Cc1cc(OCc2ccccc2)c(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C27H21F4N3O6S/c28-21-10-23(22(9-18(21)11-32)39-14-17-4-2-1-3-5-17)40-25-13-34(15-26(25,36)16-35)41(37,38)24-7-6-20(27(29,30)31)8-19(24)12-33/h1-10,25,35-36H,13-16H2/t25-,26+/m0/s1
InChIKeyPCZMIIFRPQWYIU-IZZNHLLZSA-N
MW591.54 g/mol
LogP3.34
Rot. Bonds8

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

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile (PubChem CID 134367518) has the molecular formula C27H21F4N3O6S and a molecular weight of 591.54 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile
PubChem CID134367518
Molecular FormulaC27H21F4N3O6S
Molecular Weight591.54 g/mol
Exact Mass591.11
IUPAC Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile
SMILESN#Cc1cc(OCc2ccccc2)c(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C27H21F4N3O6S/c28-21-10-23(22(9-18(21)11-32)39-14-17-4-2-1-3-5-17)40-25-13-34(15-26(25,36)16-35)41(37,38)24-7-6-20(27(29,30)31)8-19(24)12-33/h1-10,25,35-36H,13-16H2/t25-,26+/m0/s1
InChIKeyPCZMIIFRPQWYIU-IZZNHLLZSA-N
XLogP3.34
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile (CID 134367518) is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile is N#Cc1cc(OCc2ccccc2)c(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile?
The InChIKey is PCZMIIFRPQWYIU-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H21F4N3O6S/c28-21-10-23(22(9-18(21)11-32)39-14-17-4-2-1-3-5-17)40-25-13-34(15-26(25,36)16-35)41(37,38)24-7-6-20(27(29,30)31)8-19(24)12-33/h1-10,25,35-36H,13-16H2/t25-,26+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile?
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile has a molecular weight of 591.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-phenylmethoxybenzonitrile is sourced from PubChem (CID 134367518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).