4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile

C21H17F4N3O6S — CID 134367552

IUPAC4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](Oc3cc(F)c(C#N)cc3OCC(F)(F)F)[C@](O)(CO)C2)cc1
InChIInChI=1S/C21H17F4N3O6S/c22-16-6-18(17(5-14(16)8-27)33-12-21(23,24)25)34-19-9-28(10-20(19,30)11-29)35(31,32)15-3-1-13(7-26)2-4-15/h1-6,19,29-30H,9-12H2/t19-,20+/m0/s1
InChIKeyMGPLXTXAOKOIGS-VQTJNVASSA-N
MW515.44 g/mol
LogP1.69
Rot. Bonds7

About 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile

4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 134367552) has the molecular formula C21H17F4N3O6S and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID134367552
Molecular FormulaC21H17F4N3O6S
Molecular Weight515.44 g/mol
Exact Mass515.08
IUPAC Name4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@H](Oc3cc(F)c(C#N)cc3OCC(F)(F)F)[C@](O)(CO)C2)cc1
InChIInChI=1S/C21H17F4N3O6S/c22-16-6-18(17(5-14(16)8-27)33-12-21(23,24)25)34-19-9-28(10-20(19,30)11-29)35(31,32)15-3-1-13(7-26)2-4-15/h1-6,19,29-30H,9-12H2/t19-,20+/m0/s1
InChIKeyMGPLXTXAOKOIGS-VQTJNVASSA-N
XLogP1.69
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 51.69
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-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile (CID 134367552) is 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1ccc(S(=O)(=O)N2C[C@H](Oc3cc(F)c(C#N)cc3OCC(F)(F)F)[C@](O)(CO)C2)cc1.
What is the InChIKey of 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is MGPLXTXAOKOIGS-VQTJNVASSA-N. The full InChI is InChI=1S/C21H17F4N3O6S/c22-16-6-18(17(5-14(16)8-27)33-12-21(23,24)25)34-19-9-28(10-20(19,30)11-29)35(31,32)15-3-1-13(7-26)2-4-15/h1-6,19,29-30H,9-12H2/t19-,20+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 515.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(4-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 134367552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).