5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile

C20H14F6N4O — CID 141470526

IUPAC5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCC2CC(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)N2)cn1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)17-5-11(1-2-12(17)7-27)16-6-14(30-18(16)20(24,25)26)10-31-15-4-3-13(8-28)29-9-15/h1-5,9,14,16,18,30H,6,10H2
InChIKeyINWBHSDMHMYGGJ-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.30
Rot. Bonds4

About 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile

5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile (PubChem CID 141470526) has the molecular formula C20H14F6N4O and a molecular weight of 440.35 g/mol. Its IUPAC name is 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
PubChem CID141470526
Molecular FormulaC20H14F6N4O
Molecular Weight440.35 g/mol
Exact Mass440.11
IUPAC Name5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCC2CC(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)N2)cn1
InChIInChI=1S/C20H14F6N4O/c21-19(22,23)17-5-11(1-2-12(17)7-27)16-6-14(30-18(16)20(24,25)26)10-31-15-4-3-13(8-28)29-9-15/h1-5,9,14,16,18,30H,6,10H2
InChIKeyINWBHSDMHMYGGJ-UHFFFAOYSA-N
XLogP4.30
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
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
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470293
4-[(2R,5S)-5-[(4-cyanophenoxy)methyl]-2-(hydroxymethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470436
4-[(2R,5R)-5-[(4-cyanoanilino)methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470131
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 141470504
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
5-[[(2S)-azetidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 21345216
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile (CID 141470526) is 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile is N#Cc1ccc(OCC2CC(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)N2)cn1.
What is the InChIKey of 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile?
The InChIKey is INWBHSDMHMYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O/c21-19(22,23)17-5-11(1-2-12(17)7-27)16-6-14(30-18(16)20(24,25)26)10-31-15-4-3-13(8-28)29-9-15/h1-5,9,14,16,18,30H,6,10H2.
What are the key properties of 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile?
5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile has a molecular weight of 440.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 141470526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).