(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide

C23H26F3IN2O2 — CID 87479388

IUPAC(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
SMILESC[N+]1(Cc2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)CCOCC1.[I-]
InChIInChI=1S/C23H25F3N2O2.HI/c1-28(11-13-30-14-12-28)17-20-7-5-19(6-8-20)16-27-22(29)10-9-18-3-2-4-21(15-18)23(24,25)26;/h2-10,15H,11-14,16-17H2,1H3;1H/b10-9+;
InChIKeyZNQKFYGLDDGZBG-RRABGKBLSA-N
MW546.37 g/mol
LogP1.02
Rot. Bonds6

About (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide

(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide (PubChem CID 87479388) has the molecular formula C23H26F3IN2O2 and a molecular weight of 546.37 g/mol. Its IUPAC name is (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide.

Molecular Properties

Compound Name(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
PubChem CID87479388
Molecular FormulaC23H26F3IN2O2
Molecular Weight546.37 g/mol
Exact Mass546.10
IUPAC Name(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
SMILESC[N+]1(Cc2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)CCOCC1.[I-]
InChIInChI=1S/C23H25F3N2O2.HI/c1-28(11-13-30-14-12-28)17-20-7-5-19(6-8-20)16-27-22(29)10-9-18-3-2-4-21(15-18)23(24,25)26;/h2-10,15H,11-14,16-17H2,1H3;1H/b10-9+;
InChIKeyZNQKFYGLDDGZBG-RRABGKBLSA-N
XLogP1.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
CID 25269512
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
(E)-3-(3-bromophenyl)-N-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]prop-2-enamide chloride
CID 42632918
(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55747042
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 38772487
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
CID 121264646
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide?
The IUPAC name of (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide (CID 87479388) is (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide.
What is the SMILES notation for (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide?
The canonical SMILES for (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide is C[N+]1(Cc2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cc2)CCOCC1.[I-].
What is the InChIKey of (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide?
The InChIKey is ZNQKFYGLDDGZBG-RRABGKBLSA-N. The full InChI is InChI=1S/C23H25F3N2O2.HI/c1-28(11-13-30-14-12-28)17-20-7-5-19(6-8-20)16-27-22(29)10-9-18-3-2-4-21(15-18)23(24,25)26;/h2-10,15H,11-14,16-17H2,1H3;1H/b10-9+;.
What are the key properties of (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide?
(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide has a molecular weight of 546.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide is sourced from PubChem (CID 87479388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).