N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide

C23H19F4N3O2 — CID 168905293

IUPACN-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2F)c(C)c(N(C)C#CC)c1C#N
InChIInChI=1S/C23H19F4N3O2/c1-5-9-30(4)22-14(3)18(10-15(19(22)12-28)13-29-21(31)6-2)17-8-7-16(11-20(17)24)32-23(25,26)27/h6-8,10-11H,2,13H2,1,3-4H3,(H,29,31)
InChIKeyNYNWBYCXEMHNIP-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.79
Rot. Bonds6

About N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide

N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 168905293) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
PubChem CID168905293
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC NameN-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2F)c(C)c(N(C)C#CC)c1C#N
InChIInChI=1S/C23H19F4N3O2/c1-5-9-30(4)22-14(3)18(10-15(19(22)12-28)13-29-21(31)6-2)17-8-7-16(11-20(17)24)32-23(25,26)27/h6-8,10-11H,2,13H2,1,3-4H3,(H,29,31)
InChIKeyNYNWBYCXEMHNIP-UHFFFAOYSA-N
XLogP4.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
N-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
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
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
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
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905165
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
2-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 168905033

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide (CID 168905293) is N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2F)c(C)c(N(C)C#CC)c1C#N.
What is the InChIKey of N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is NYNWBYCXEMHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-5-9-30(4)22-14(3)18(10-15(19(22)12-28)13-29-21(31)6-2)17-8-7-16(11-20(17)24)32-23(25,26)27/h6-8,10-11H,2,13H2,1,3-4H3,(H,29,31).
What are the key properties of N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide?
N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 445.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 168905293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).