4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile

C21H18F6N2O2 — CID 156774698

IUPAC4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2COCC(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)13-30-12-17-9-19(11-29(17)16-5-1-14(10-28)2-6-16)31-18-7-3-15(4-8-18)21(25,26)27/h1-8,17,19H,9,11-13H2/t17-,19+/m0/s1
InChIKeyZYXNXIWDYOXCBE-PKOBYXMFSA-N
MW444.38 g/mol
LogP5.18
Rot. Bonds6

About 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile

4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile (PubChem CID 156774698) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
PubChem CID156774698
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2COCC(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c22-20(23,24)13-30-12-17-9-19(11-29(17)16-5-1-14(10-28)2-6-16)31-18-7-3-15(4-8-18)21(25,26)27/h1-8,17,19H,9,11-13H2/t17-,19+/m0/s1
InChIKeyZYXNXIWDYOXCBE-PKOBYXMFSA-N
XLogP5.18
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774739
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
CID 166650412
4-[2-oxo-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 139661686
(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine
CID 166644345
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
6-[(2R,4R)-2-(cyanomethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 156774788
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
tert-butyl 4-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]carbamoyl]piperazine-1-carboxylate
CID 156773930
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile (CID 156774698) is 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C[C@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2COCC(F)(F)F)cc1.
What is the InChIKey of 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The InChIKey is ZYXNXIWDYOXCBE-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c22-20(23,24)13-30-12-17-9-19(11-29(17)16-5-1-14(10-28)2-6-16)31-18-7-3-15(4-8-18)21(25,26)27/h1-8,17,19H,9,11-13H2/t17-,19+/m0/s1.
What are the key properties of 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile has a molecular weight of 444.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 156774698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).