4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile

C21H21F3N2O2 — CID 156774739

IUPAC4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
SMILESCCOC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C#N)cc1
InChIInChI=1S/C21H21F3N2O2/c1-2-27-14-18-11-20(13-26(18)17-7-3-15(12-25)4-8-17)28-19-9-5-16(6-10-19)21(22,23)24/h3-10,18,20H,2,11,13-14H2,1H3/t18-,20?/m0/s1
InChIKeyXTOHGBGVXBKBDN-LROBGIAVSA-N
MW390.41 g/mol
LogP4.64
Rot. Bonds6

About 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile

4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile (PubChem CID 156774739) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
PubChem CID156774739
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
SMILESCCOC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C#N)cc1
InChIInChI=1S/C21H21F3N2O2/c1-2-27-14-18-11-20(13-26(18)17-7-3-15(12-25)4-8-17)28-19-9-5-16(6-10-19)21(22,23)24/h3-10,18,20H,2,11,13-14H2,1H3/t18-,20?/m0/s1
InChIKeyXTOHGBGVXBKBDN-LROBGIAVSA-N
XLogP4.64
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774698
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
4-[(2S,4R)-2-(3,3-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644491
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919
4-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-2-methoxybenzamide
CID 166650344
(2S,4S)-1-phenyl-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidine
CID 166644345
(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-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile (CID 156774739) is 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile is CCOC[C@@H]1CC(Oc2ccc(C(F)(F)F)cc2)CN1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
The InChIKey is XTOHGBGVXBKBDN-LROBGIAVSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-27-14-18-11-20(13-26(18)17-7-3-15(12-25)4-8-17)28-19-9-5-16(6-10-19)21(22,23)24/h3-10,18,20H,2,11,13-14H2,1H3/t18-,20?/m0/s1.
What are the key properties of 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile?
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile has a molecular weight of 390.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 156774739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).