4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile

C21H18F3N3O5S — CID 156567179

IUPAC4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)cc3OCC(F)(F)F)C(O)(CO)C2)cc1
InChIInChI=1S/C21H18F3N3O5S/c22-21(23,24)13-31-18-7-15(9-26)3-6-17(18)32-19-10-27(11-20(19,29)12-28)33(30)16-4-1-14(8-25)2-5-16/h1-7,19,28-29H,10-13H2/t19-,20?,33?/m0/s1
InChIKeyIAROGHYFZRRPPZ-PLJHAVNISA-N
MW481.45 g/mol
LogP1.88
Rot. Bonds7

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

4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 156567179) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID156567179
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)cc3OCC(F)(F)F)C(O)(CO)C2)cc1
InChIInChI=1S/C21H18F3N3O5S/c22-21(23,24)13-31-18-7-15(9-26)3-6-17(18)32-19-10-27(11-20(19,29)12-28)33(30)16-4-1-14(8-25)2-5-16/h1-7,19,28-29H,10-13H2/t19-,20?,33?/m0/s1
InChIKeyIAROGHYFZRRPPZ-PLJHAVNISA-N
XLogP1.88
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 156567105
5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378849
4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
CID 156567173
6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
CID 156567178
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
CID 134367563
4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 139300589
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
CID 134378848
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-pyrrolidin-1-ylsulfinylbenzonitrile
CID 142935040
4-[(3S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-4-ethyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134378665
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile (CID 156567179) is 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1ccc(S(=O)N2C[C@H](Oc3ccc(C#N)cc3OCC(F)(F)F)C(O)(CO)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is IAROGHYFZRRPPZ-PLJHAVNISA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c22-21(23,24)13-31-18-7-15(9-26)3-6-17(18)32-19-10-27(11-20(19,29)12-28)33(30)16-4-1-14(8-25)2-5-16/h1-7,19,28-29H,10-13H2/t19-,20?,33?/m0/s1.
What are the key properties of 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile?
4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 481.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 156567179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).