4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H20F3N5O2 — CID 172844955

IUPAC4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCNc1ccc2ccncc2c1
InChIInChI=1S/C24H20F3N5O2/c1-23(2)21(33)32(19-6-4-16(13-28)20(12-19)24(25,26)27)22(34)31(23)10-9-30-18-5-3-15-7-8-29-14-17(15)11-18/h3-8,11-12,14,30H,9-10H2,1-2H3
InChIKeyXHGAHQADSMQSGO-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.78
Rot. Bonds5

About 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 172844955) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID172844955
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCNc1ccc2ccncc2c1
InChIInChI=1S/C24H20F3N5O2/c1-23(2)21(33)32(19-6-4-16(13-28)20(12-19)24(25,26)27)22(34)31(23)10-9-30-18-5-3-15-7-8-29-14-17(15)11-18/h3-8,11-12,14,30H,9-10H2,1-2H3
InChIKeyXHGAHQADSMQSGO-UHFFFAOYSA-N
XLogP4.78
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 172844955) is 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCNc1ccc2ccncc2c1.
What is the InChIKey of 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XHGAHQADSMQSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-23(2)21(33)32(19-6-4-16(13-28)20(12-19)24(25,26)27)22(34)31(23)10-9-30-18-5-3-15-7-8-29-14-17(15)11-18/h3-8,11-12,14,30H,9-10H2,1-2H3.
What are the key properties of 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 467.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(isoquinolin-7-ylamino)ethyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172844955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).