N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide

C21H22F4N2O3 — CID 168904656

IUPACN-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C)c1CO
InChIInChI=1S/C21H22F4N2O3/c1-12-17(14-5-7-16(8-6-14)30-21(23,24)25)9-15(10-26-20(29)13(2)22)18(11-28)19(12)27(3)4/h5-9,28H,2,10-11H2,1,3-4H3,(H,26,29)
InChIKeyAQTRXNSHARGUSX-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.22
Rot. Bonds7

About N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide

N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide (PubChem CID 168904656) has the molecular formula C21H22F4N2O3 and a molecular weight of 426.41 g/mol. Its IUPAC name is N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
PubChem CID168904656
Molecular FormulaC21H22F4N2O3
Molecular Weight426.41 g/mol
Exact Mass426.16
IUPAC NameN-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C)c1CO
InChIInChI=1S/C21H22F4N2O3/c1-12-17(14-5-7-16(8-6-14)30-21(23,24)25)9-15(10-26-20(29)13(2)22)18(11-28)19(12)27(3)4/h5-9,28H,2,10-11H2,1,3-4H3,(H,26,29)
InChIKeyAQTRXNSHARGUSX-UHFFFAOYSA-N
XLogP4.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
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
2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905512
(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
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-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
ethyl 2-bromo-4-methyl-3-[methyl(prop-1-ynyl)amino]-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168904768
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
ethyl 2-bromo-3-[but-2-ynyl(methyl)amino]-4-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905287
[7-(methylaminomethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-8-yl]methanol
CID 168905566

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide (CID 168904656) is N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)C)c1CO.
What is the InChIKey of N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide?
The InChIKey is AQTRXNSHARGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O3/c1-12-17(14-5-7-16(8-6-14)30-21(23,24)25)9-15(10-26-20(29)13(2)22)18(11-28)19(12)27(3)4/h5-9,28H,2,10-11H2,1,3-4H3,(H,26,29).
What are the key properties of N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide?
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide has a molecular weight of 426.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 168904656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).