N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane

C25H32F4N2O3 — CID 168904692

IUPACN-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C(C)F)c1CO.CCC
InChIInChI=1S/C22H24F4N2O3.C3H8/c1-5-20(30)27-11-16-10-18(13(2)21(19(16)12-29)28(4)14(3)23)15-6-8-17(9-7-15)31-22(24,25)26;1-3-2/h5-10,14,29H,1,11-12H2,2-4H3,(H,27,30);3H2,1-2H3
InChIKeyFPXAMKXEVBTLLA-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.02
Rot. Bonds8

About N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane

N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane (PubChem CID 168904692) has the molecular formula C25H32F4N2O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane.

Molecular Properties

Compound NameN-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
PubChem CID168904692
Molecular FormulaC25H32F4N2O3
Molecular Weight484.53 g/mol
Exact Mass484.23
IUPAC NameN-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
SMILESC=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C(C)F)c1CO.CCC
InChIInChI=1S/C22H24F4N2O3.C3H8/c1-5-20(30)27-11-16-10-18(13(2)21(19(16)12-29)28(4)14(3)23)15-6-8-17(9-7-15)31-22(24,25)26;1-3-2/h5-10,14,29H,1,11-12H2,2-4H3,(H,27,30);3H2,1-2H3
InChIKeyFPXAMKXEVBTLLA-UHFFFAOYSA-N
XLogP6.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[3-[but-2-ynyl(difluoromethyl)amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905187
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
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
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
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-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
N-[[2-cyano-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-3-[methyl(prop-1-ynyl)amino]phenyl]methyl]prop-2-enamide
CID 168905293
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
CID 168905465
[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane?
The IUPAC name of N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane (CID 168904692) is N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane.
What is the SMILES notation for N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane?
The canonical SMILES for N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C(C)F)c1CO.CCC.
What is the InChIKey of N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane?
The InChIKey is FPXAMKXEVBTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O3.C3H8/c1-5-20(30)27-11-16-10-18(13(2)21(19(16)12-29)28(4)14(3)23)15-6-8-17(9-7-15)31-22(24,25)26;1-3-2/h5-10,14,29H,1,11-12H2,2-4H3,(H,27,30);3H2,1-2H3.
What are the key properties of N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane?
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane has a molecular weight of 484.53 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane is sourced from PubChem (CID 168904692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).