4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C21H18F3N3O2 — CID 141470436

IUPAC4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](CO)N2)cc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)19-7-14(3-4-15(19)10-26)18-8-16(27-20(18)11-28)12-29-17-5-1-13(9-25)2-6-17/h1-7,16,18,20,27-28H,8,11-12H2/t16-,18?,20-/m0/s1
InChIKeyYMLJDTINGVEWJF-RUFIAJSPSA-N
MW401.39 g/mol
LogP3.33
Rot. Bonds5

About 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 141470436) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID141470436
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](CO)N2)cc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)19-7-14(3-4-15(19)10-26)18-8-16(27-20(18)11-28)12-29-17-5-1-13(9-25)2-6-17/h1-7,16,18,20,27-28H,8,11-12H2/t16-,18?,20-/m0/s1
InChIKeyYMLJDTINGVEWJF-RUFIAJSPSA-N
XLogP3.33
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470293
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(morpholin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 114469202

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 141470436) is 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC[C@@H]2CC(c3ccc(C#N)c(C(F)(F)F)c3)[C@H](CO)N2)cc1.
What is the InChIKey of 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YMLJDTINGVEWJF-RUFIAJSPSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)19-7-14(3-4-15(19)10-26)18-8-16(27-20(18)11-28)12-29-17-5-1-13(9-25)2-6-17/h1-7,16,18,20,27-28H,8,11-12H2/t16-,18?,20-/m0/s1.
What are the key properties of 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 401.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141470436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).