2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

C21H17F7N2O5S — CID 156567122

IUPAC2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](COc2ccc(F)c(C(F)(F)F)c2)[C@](O)(CO)C1
InChIInChI=1S/C21H17F7N2O5S/c22-17-3-2-15(6-16(17)21(26,27)28)35-9-14-8-30(10-19(14,32)11-31)36(33,34)18-4-1-13(20(23,24)25)5-12(18)7-29/h1-6,14,31-32H,8-11H2/t14-,19-/m1/s1
InChIKeyMFEHJMHABYAKNS-AUUYWEPGSA-N
MW542.43 g/mol
LogP3.16
Rot. Bonds6

About 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (PubChem CID 156567122) has the molecular formula C21H17F7N2O5S and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
PubChem CID156567122
Molecular FormulaC21H17F7N2O5S
Molecular Weight542.43 g/mol
Exact Mass542.07
IUPAC Name2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](COc2ccc(F)c(C(F)(F)F)c2)[C@](O)(CO)C1
InChIInChI=1S/C21H17F7N2O5S/c22-17-3-2-15(6-16(17)21(26,27)28)35-9-14-8-30(10-19(14,32)11-31)36(33,34)18-4-1-13(20(23,24)25)5-12(18)7-29/h1-6,14,31-32H,8-11H2/t14-,19-/m1/s1
InChIKeyMFEHJMHABYAKNS-AUUYWEPGSA-N
XLogP3.16
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-phenylmethoxybenzonitrile
CID 134367563
4-[[(3R,4R)-1-[(5-ethynyl-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
CID 156567242
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
CID 134378848
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 139300726
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378609

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (CID 156567122) is 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](COc2ccc(F)c(C(F)(F)F)c2)[C@](O)(CO)C1.
What is the InChIKey of 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is MFEHJMHABYAKNS-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H17F7N2O5S/c22-17-3-2-15(6-16(17)21(26,27)28)35-9-14-8-30(10-19(14,32)11-31)36(33,34)18-4-1-13(20(23,24)25)5-12(18)7-29/h1-6,14,31-32H,8-11H2/t14-,19-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 542.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156567122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).