4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile

C21H15F6N3O4S — CID 156567105

IUPAC4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)c3ccc(C(F)(F)F)cc3C#N)CC2(O)CO)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)14-2-4-17(13(6-14)8-29)35(33)30-9-18(19(32,10-30)11-31)34-16-3-1-12(7-28)5-15(16)21(25,26)27/h1-6,18,31-32H,9-11H2/t18-,19?,35?/m0/s1
InChIKeyMLLHESGNGJQMEJ-YGSGHNFUSA-N
MW519.42 g/mol
LogP2.98
Rot. Bonds5

About 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile

4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile (PubChem CID 156567105) has the molecular formula C21H15F6N3O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile
PubChem CID156567105
Molecular FormulaC21H15F6N3O4S
Molecular Weight519.42 g/mol
Exact Mass519.07
IUPAC Name4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)c3ccc(C(F)(F)F)cc3C#N)CC2(O)CO)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F6N3O4S/c22-20(23,24)14-2-4-17(13(6-14)8-29)35(33)30-9-18(19(32,10-30)11-31)34-16-3-1-12(7-28)5-15(16)21(25,26)27/h1-6,18,31-32H,9-11H2/t18-,19?,35?/m0/s1
InChIKeyMLLHESGNGJQMEJ-YGSGHNFUSA-N
XLogP2.98
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
CID 156567173
4-[(3S)-1-(4-cyanophenyl)sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(2,2,2-trifluoroethoxy)benzonitrile
CID 156567179
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
CID 134378848
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
CID 134367563
6-[(4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-3-carbonitrile
CID 156567178
2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
CID 142309514
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
CID 142309407
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378849

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile (CID 156567105) is 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)c3ccc(C(F)(F)F)cc3C#N)CC2(O)CO)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is MLLHESGNGJQMEJ-YGSGHNFUSA-N. The full InChI is InChI=1S/C21H15F6N3O4S/c22-20(23,24)14-2-4-17(13(6-14)8-29)35(33)30-9-18(19(32,10-30)11-31)34-16-3-1-12(7-28)5-15(16)21(25,26)27/h1-6,18,31-32H,9-11H2/t18-,19?,35?/m0/s1.
What are the key properties of 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile?
4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 519.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156567105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).