4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C24H21F6N3O2 — CID 141470293

IUPAC4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2CC(COc3ccc(C4CCNC4=O)cc3)NC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H21F6N3O2/c25-23(26,27)20-9-14(1-2-15(20)11-31)19-10-16(33-21(19)24(28,29)30)12-35-17-5-3-13(4-6-17)18-7-8-32-22(18)34/h1-6,9,16,18-19,21,33H,7-8,10,12H2,(H,32,34)
InChIKeyPAWIJOFGVBWQEF-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.64
Rot. Bonds5

About 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 141470293) has the molecular formula C24H21F6N3O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID141470293
Molecular FormulaC24H21F6N3O2
Molecular Weight497.44 g/mol
Exact Mass497.15
IUPAC Name4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2CC(COc3ccc(C4CCNC4=O)cc3)NC2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H21F6N3O2/c25-23(26,27)20-9-14(1-2-15(20)11-31)19-10-16(33-21(19)24(28,29)30)12-35-17-5-3-13(4-6-17)18-7-8-32-22(18)34/h1-6,9,16,18-19,21,33H,7-8,10,12H2,(H,32,34)
InChIKeyPAWIJOFGVBWQEF-UHFFFAOYSA-N
XLogP4.64
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]pyridine-2-carbonitrile
CID 141470526
2-[4-[[4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidin-2-yl]methoxy]phenyl]acetamide
CID 141470325
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
(2S,5R)-N-(3-cyanophenyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470511
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-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 141470240
4-[(2R,5S)-5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470215
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 141470293) is 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2CC(COc3ccc(C4CCNC4=O)cc3)NC2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PAWIJOFGVBWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O2/c25-23(26,27)20-9-14(1-2-15(20)11-31)19-10-16(33-21(19)24(28,29)30)12-35-17-5-3-13(4-6-17)18-7-8-32-22(18)34/h1-6,9,16,18-19,21,33H,7-8,10,12H2,(H,32,34).
What are the key properties of 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 497.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(2-oxopyrrolidin-3-yl)phenoxy]methyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141470293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).