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

C27H22F3N3O6S — CID 134367563

IUPAC4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(OCc2ccccc2)c1
InChIInChI=1S/C27H22F3N3O6S/c28-27(29,30)21-7-9-24(20(11-21)13-32)40(36,37)33-14-25(26(35,16-33)17-34)39-22-8-6-19(12-31)10-23(22)38-15-18-4-2-1-3-5-18/h1-11,25,34-35H,14-17H2/t25-,26+/m0/s1
InChIKeyZCDOAPXWNRUNTD-IZZNHLLZSA-N
MW573.55 g/mol
LogP3.20
Rot. Bonds8

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

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile (PubChem CID 134367563) has the molecular formula C27H22F3N3O6S and a molecular weight of 573.55 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
PubChem CID134367563
Molecular FormulaC27H22F3N3O6S
Molecular Weight573.55 g/mol
Exact Mass573.12
IUPAC Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(OCc2ccccc2)c1
InChIInChI=1S/C27H22F3N3O6S/c28-27(29,30)21-7-9-24(20(11-21)13-32)40(36,37)33-14-25(26(35,16-33)17-34)39-22-8-6-19(12-31)10-23(22)38-15-18-4-2-1-3-5-18/h1-11,25,34-35H,14-17H2/t25-,26+/m0/s1
InChIKeyZCDOAPXWNRUNTD-IZZNHLLZSA-N
XLogP3.20
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 53.20
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-3-phenylmethoxybenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile (CID 134367563) is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-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-3-phenylmethoxybenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(OCc2ccccc2)c1.
What is the InChIKey of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile?
The InChIKey is ZCDOAPXWNRUNTD-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H22F3N3O6S/c28-27(29,30)21-7-9-24(20(11-21)13-32)40(36,37)33-14-25(26(35,16-33)17-34)39-22-8-6-19(12-31)10-23(22)38-15-18-4-2-1-3-5-18/h1-11,25,34-35H,14-17H2/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-3-phenylmethoxybenzonitrile?
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile has a molecular weight of 573.55 g/mol, XLogP of 3.20, 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-3-phenylmethoxybenzonitrile is sourced from PubChem (CID 134367563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).