N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C21H15F3N2O — CID 76534089

IUPACN-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)17-10-8-15(9-11-17)4-1-2-7-20(27)26-19-6-3-5-16-14-25-13-12-18(16)19/h1-14H,(H,26,27)
InChIKeyAHCKRCSYRQEYFJ-UHFFFAOYSA-N
MW368.36 g/mol
LogP5.46
Rot. Bonds4

About N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 76534089) has the molecular formula C21H15F3N2O and a molecular weight of 368.36 g/mol. Its IUPAC name is N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID76534089
Molecular FormulaC21H15F3N2O
Molecular Weight368.36 g/mol
Exact Mass368.11
IUPAC NameN-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(C=CC=Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H15F3N2O/c22-21(23,24)17-10-8-15(9-11-17)4-1-2-7-20(27)26-19-6-3-5-16-14-25-13-12-18(16)19/h1-14H,(H,26,27)
InChIKeyAHCKRCSYRQEYFJ-UHFFFAOYSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 76534089) is N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(C=CC=Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12.
What is the InChIKey of N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is AHCKRCSYRQEYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O/c22-21(23,24)17-10-8-15(9-11-17)4-1-2-7-20(27)26-19-6-3-5-16-14-25-13-12-18(16)19/h1-14H,(H,26,27).
What are the key properties of N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 368.36 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 76534089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).