N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide

C21H16F3N3O2 — CID 168904929

IUPACN-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)C=CCN2
InChIInChI=1S/C21H16F3N3O2/c1-2-19(28)27-12-14-10-17(20-16(18(14)11-25)4-3-9-26-20)13-5-7-15(8-6-13)29-21(22,23)24/h2-8,10,26H,1,9,12H2,(H,27,28)
InChIKeyDCAHOEAGZQRPMG-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.36
Rot. Bonds5

About N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide

N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide (PubChem CID 168904929) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
PubChem CID168904929
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)C=CCN2
InChIInChI=1S/C21H16F3N3O2/c1-2-19(28)27-12-14-10-17(20-16(18(14)11-25)4-3-9-26-20)13-5-7-15(8-6-13)29-21(22,23)24/h2-8,10,26H,1,9,12H2,(H,27,28)
InChIKeyDCAHOEAGZQRPMG-UHFFFAOYSA-N
XLogP4.36
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene
CID 168905269
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
CID 168905293
2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 168905033
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905165
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564
N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905023

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide (CID 168904929) is N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)C=CCN2.
What is the InChIKey of N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide?
The InChIKey is DCAHOEAGZQRPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-2-19(28)27-12-14-10-17(20-16(18(14)11-25)4-3-9-26-20)13-5-7-15(8-6-13)29-21(22,23)24/h2-8,10,26H,1,9,12H2,(H,27,28).
What are the key properties of N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide?
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide has a molecular weight of 399.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168904929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).