(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

C21H22F3NO3 — CID 55794805

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C21H22F3NO3/c1-14(2)28-17-11-9-15(13-18(17)27-3)10-12-19(26)25-20(21(22,23)24)16-7-5-4-6-8-16/h4-14,20H,1-3H3,(H,25,26)/b12-10+
InChIKeyWTHOJIOBOHPYRO-ZRDIBKRKSA-N
MW393.41 g/mol
LogP4.92
Rot. Bonds7

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (PubChem CID 55794805) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
PubChem CID55794805
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)ccc1OC(C)C
InChIInChI=1S/C21H22F3NO3/c1-14(2)28-17-11-9-15(13-18(17)27-3)10-12-19(26)25-20(21(22,23)24)16-7-5-4-6-8-16/h4-14,20H,1-3H3,(H,25,26)/b12-10+
InChIKeyWTHOJIOBOHPYRO-ZRDIBKRKSA-N
XLogP4.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
(Z)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 97433543
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16587985
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 51568231
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4583303
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (CID 55794805) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The InChIKey is WTHOJIOBOHPYRO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14(2)28-17-11-9-15(13-18(17)27-3)10-12-19(26)25-20(21(22,23)24)16-7-5-4-6-8-16/h4-14,20H,1-3H3,(H,25,26)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide has a molecular weight of 393.41 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 55794805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).