aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

C24H20F3N3O — CID 143944897

IUPACaniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ccccc1.O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13F3N2O.C6H7N/c19-18(20,21)14-6-4-12(5-7-14)10-17(24)23-16-3-1-2-13-11-22-9-8-15(13)16;7-6-4-2-1-3-5-6/h1-9,11H,10H2,(H,23,24);1-5H,7H2
InChIKeyOTDFFFULUJDNKB-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.70
Rot. Bonds3

About aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 143944897) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Nameaniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID143944897
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Nameaniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ccccc1.O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13F3N2O.C6H7N/c19-18(20,21)14-6-4-12(5-7-14)10-17(24)23-16-3-1-2-13-11-22-9-8-15(13)16;7-6-4-2-1-3-5-6/h1-9,11H,10H2,(H,23,24);1-5H,7H2
InChIKeyOTDFFFULUJDNKB-UHFFFAOYSA-N
XLogP5.70
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
N-(2-aminophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114868
(2E,4E)-N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57386569
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 78871875
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 44631913

Frequently Asked Questions

What is the IUPAC name of aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (CID 143944897) is aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is Nc1ccccc1.O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12.
What is the InChIKey of aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OTDFFFULUJDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O.C6H7N/c19-18(20,21)14-6-4-12(5-7-14)10-17(24)23-16-3-1-2-13-11-22-9-8-15(13)16;7-6-4-2-1-3-5-6/h1-9,11H,10H2,(H,23,24);1-5H,7H2.
What are the key properties of aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 423.44 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 143944897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).