4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C14H11F6N3O2 — CID 56961126

IUPAC4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C[C@H]([C@@H](O)C(F)(F)F)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11F6N3O2/c1-22-6-10(11(24)14(18,19)20)23(12(22)25)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,10-11,24H,6H2,1H3/t10-,11-/m1/s1
InChIKeyXELVPJGDFJHVCH-GHMZBOCLSA-N
MW367.25 g/mol
LogP2.74
Rot. Bonds2

About 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 56961126) has the molecular formula C14H11F6N3O2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID56961126
Molecular FormulaC14H11F6N3O2
Molecular Weight367.25 g/mol
Exact Mass367.08
IUPAC Name4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C[C@H]([C@@H](O)C(F)(F)F)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C14H11F6N3O2/c1-22-6-10(11(24)14(18,19)20)23(12(22)25)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,10-11,24H,6H2,1H3/t10-,11-/m1/s1
InChIKeyXELVPJGDFJHVCH-GHMZBOCLSA-N
XLogP2.74
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
2-chloro-4-[2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 67130087
2-chloro-4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960838
2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960839
2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 66981111
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(8-methyl-4-oxo-2-sulfanyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 141160955
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[4-[(1S,2R)-1,2-dihydroxybutyl]-5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 71010933
4-[(6R)-5-hydroxy-6-methyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 142104795
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 56961126) is 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1C[C@H]([C@@H](O)C(F)(F)F)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XELVPJGDFJHVCH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H11F6N3O2/c1-22-6-10(11(24)14(18,19)20)23(12(22)25)8-3-2-7(5-21)9(4-8)13(15,16)17/h2-4,10-11,24H,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 367.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56961126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).