2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide

C19H16F3N3O — CID 168520250

IUPAC2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)16-11-15(24-18(26)7-9-23)5-6-17(16)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11H,7-8,10,12H2,(H,24,26)
InChIKeyWOCLXVIPRBWVHS-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.12
Rot. Bonds3

About 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide

2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 168520250) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide
PubChem CID168520250
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O/c20-19(21,22)16-11-15(24-18(26)7-9-23)5-6-17(16)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11H,7-8,10,12H2,(H,24,26)
InChIKeyWOCLXVIPRBWVHS-UHFFFAOYSA-N
XLogP4.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(1-methyl-2,3-dihydroindol-5-yl)acetamide
CID 168523549
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2810340
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751578
N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(propanoylamino)benzamide
CID 1066606
2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 169324790
2-cyano-N-(3-fluoro-4-thiomorpholin-4-ylphenyl)acetamide
CID 168520386
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 3989327
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 5033601
3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 59741060
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42751226
N-[(2R)-butan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 1053998

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide (CID 168520250) is 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide is N#CCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1.
What is the InChIKey of 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WOCLXVIPRBWVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c20-19(21,22)16-11-15(24-18(26)7-9-23)5-6-17(16)25-10-8-13-3-1-2-4-14(13)12-25/h1-6,11H,7-8,10,12H2,(H,24,26).
What are the key properties of 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide?
2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 359.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 168520250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).