N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)

C21H20F3NO3U — CID 168905470

IUPACN-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)
SMILESC=CC(=O)NC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)[c-]c(C[CH2-])c1CO.[U+2]
InChIInChI=1S/C21H20F3NO3.U/c1-4-14-10-16(15-6-8-17(9-7-15)28-21(22,23)24)11-18(19(14)12-26)13(3)25-20(27)5-2;/h5-9,11,13,26H,1-2,4,12H2,3H3,(H,25,27);/q-2;+2
InChIKeyHFFHWDQYHWMBSL-UHFFFAOYSA-N
MW629.42 g/mol
LogP4.28
Rot. Bonds7

About N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)

N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+) (PubChem CID 168905470) has the molecular formula C21H20F3NO3U and a molecular weight of 629.42 g/mol. Its IUPAC name is N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+).

Molecular Properties

Compound NameN-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)
PubChem CID168905470
Molecular FormulaC21H20F3NO3U
Molecular Weight629.42 g/mol
Exact Mass629.19
IUPAC NameN-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)
SMILESC=CC(=O)NC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)[c-]c(C[CH2-])c1CO.[U+2]
InChIInChI=1S/C21H20F3NO3.U/c1-4-14-10-16(15-6-8-17(9-7-15)28-21(22,23)24)11-18(19(14)12-26)13(3)25-20(27)5-2;/h5-9,11,13,26H,1-2,4,12H2,3H3,(H,25,27);/q-2;+2
InChIKeyHFFHWDQYHWMBSL-UHFFFAOYSA-N
XLogP4.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)
CID 168904978
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 166408095
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
N-[1-[5-(hydroxymethyl)-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-6-yl]ethyl]formamide
CID 168905582
N-[[2-cyano-3-ethyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905481
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]prop-2-enamide
CID 166408340
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)?
The IUPAC name of N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+) (CID 168905470) is N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+).
What is the SMILES notation for N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)?
The canonical SMILES for N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+) is C=CC(=O)NC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)[c-]c(C[CH2-])c1CO.[U+2].
What is the InChIKey of N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)?
The InChIKey is HFFHWDQYHWMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3.U/c1-4-14-10-16(15-6-8-17(9-7-15)28-21(22,23)24)11-18(19(14)12-26)13(3)25-20(27)5-2;/h5-9,11,13,26H,1-2,4,12H2,3H3,(H,25,27);/q-2;+2.
What are the key properties of N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+)?
N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+) has a molecular weight of 629.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-ethyl-2-(hydroxymethyl)-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]ethyl]prop-2-enamide;uranium(2+) is sourced from PubChem (CID 168905470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).