dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium

C25H30F3N2O2+ — CID 25269512

IUPACdimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1)C1CCOCC1
InChIInChI=1S/C25H29F3N2O2/c1-30(2,23-12-14-32-15-13-23)18-21-8-6-20(7-9-21)17-29-24(31)11-10-19-4-3-5-22(16-19)25(26,27)28/h3-11,16,23H,12-15,17-18H2,1-2H3/p+1/b11-10+
InChIKeyZZKSQJQVYMFUIT-ZHACJKMWSA-O
MW447.52 g/mol
LogP4.79
Rot. Bonds7

About dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium

dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (PubChem CID 25269512) has the molecular formula C25H30F3N2O2+ and a molecular weight of 447.52 g/mol. Its IUPAC name is dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
PubChem CID25269512
Molecular FormulaC25H30F3N2O2+
Molecular Weight447.52 g/mol
Exact Mass447.23
IUPAC Namedimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1)C1CCOCC1
InChIInChI=1S/C25H29F3N2O2/c1-30(2,23-12-14-32-15-13-23)18-21-8-6-20(7-9-21)17-29-24(31)11-10-19-4-3-5-22(16-19)25(26,27)28/h3-11,16,23H,12-15,17-18H2,1-2H3/p+1/b11-10+
InChIKeyZZKSQJQVYMFUIT-ZHACJKMWSA-O
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
CID 25267735
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
CID 87479388
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
(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
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
(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
N-[4-(aminomethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide;4-chloro-3,5-dimethyloxane
CID 171932298
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-methyl-(oxan-4-yl)azanium
CID 143173977

Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (CID 25269512) is dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is C[N+](C)(Cc1ccc(CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1)C1CCOCC1.
What is the InChIKey of dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The InChIKey is ZZKSQJQVYMFUIT-ZHACJKMWSA-O. The full InChI is InChI=1S/C25H29F3N2O2/c1-30(2,23-12-14-32-15-13-23)18-21-8-6-20(7-9-21)17-29-24(31)11-10-19-4-3-5-22(16-19)25(26,27)28/h3-11,16,23H,12-15,17-18H2,1-2H3/p+1/b11-10+.
What are the key properties of dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium has a molecular weight of 447.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 25269512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).