3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile

C21H15F3N4O — CID 166486711

IUPAC3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1N1CC(C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15F3N4O/c1-13-6-7-15(21(22,23)24)8-18(13)27-12-16(9-25)28(20(27)29)19-11-26-10-14-4-2-3-5-17(14)19/h2-8,10-11,16H,12H2,1H3
InChIKeyNCNGOBUYHGMQDF-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.90
Rot. Bonds2

About 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile

3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile (PubChem CID 166486711) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
PubChem CID166486711
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1N1CC(C#N)N(c2cncc3ccccc23)C1=O
InChIInChI=1S/C21H15F3N4O/c1-13-6-7-15(21(22,23)24)8-18(13)27-12-16(9-25)28(20(27)29)19-11-26-10-14-4-2-3-5-17(14)19/h2-8,10-11,16H,12H2,1H3
InChIKeyNCNGOBUYHGMQDF-UHFFFAOYSA-N
XLogP4.90
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-isoquinolin-4-yl-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486318
(4R)-1-[5-(difluoromethoxy)-2-methylphenyl]-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486607
3-isoquinolin-4-yl-2-oxo-1-[5-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carbonitrile
CID 166486309
(4R)-1-(2-cyano-5-methylphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486690
(4S)-3-isoquinolin-4-yl-2-oxo-1-[6-(trifluoromethyl)pyridazin-4-yl]imidazolidine-4-carbonitrile
CID 166486463
(4S)-1-(5-chloro-3-methyl-2-pyridinyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486683
3-isoquinolin-4-yl-1-(2-methyl-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486707
3-isoquinolin-4-yl-1-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486370
(4S)-1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486556
1-(5-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486336
1-(4-cyano-2-methoxyphenyl)-3-isoquinolin-4-yl-2-oxoimidazolidine-4-carbonitrile
CID 166486474
(4S)-3-isoquinolin-4-yl-1-(1-methyl-2-oxo-4-pyridinyl)-2-oxoimidazolidine-4-carbonitrile
CID 166486331

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The IUPAC name of 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile (CID 166486711) is 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile.
What is the SMILES notation for 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The canonical SMILES for 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile is Cc1ccc(C(F)(F)F)cc1N1CC(C#N)N(c2cncc3ccccc23)C1=O.
What is the InChIKey of 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
The InChIKey is NCNGOBUYHGMQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-13-6-7-15(21(22,23)24)8-18(13)27-12-16(9-25)28(20(27)29)19-11-26-10-14-4-2-3-5-17(14)19/h2-8,10-11,16H,12H2,1H3.
What are the key properties of 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile?
3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile has a molecular weight of 396.37 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile is sourced from PubChem (CID 166486711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).