(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide

C20H19F5N2O3 — CID 43068430

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c1OC(F)F
InChIInChI=1S/C20H19F5N2O3/c1-27(2)13-8-9-15(14(11-13)20(23,24)25)26-17(28)10-7-12-5-4-6-16(29-3)18(12)30-19(21)22/h4-11,19H,1-3H3,(H,26,28)/b10-7+
InChIKeyWRBIUBIAGSFXEC-JXMROGBWSA-N
MW430.37 g/mol
LogP5.03
Rot. Bonds7

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 43068430) has the molecular formula C20H19F5N2O3 and a molecular weight of 430.37 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID43068430
Molecular FormulaC20H19F5N2O3
Molecular Weight430.37 g/mol
Exact Mass430.13
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c1OC(F)F
InChIInChI=1S/C20H19F5N2O3/c1-27(2)13-8-9-15(14(11-13)20(23,24)25)26-17(28)10-7-12-5-4-6-16(29-3)18(12)30-19(21)22/h4-11,19H,1-3H3,(H,26,28)/b10-7+
InChIKeyWRBIUBIAGSFXEC-JXMROGBWSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 46426235
(E)-N-(2-chloro-4-methylphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7668459
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55671893
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 46426354
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 43068430) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WRBIUBIAGSFXEC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19F5N2O3/c1-27(2)13-8-9-15(14(11-13)20(23,24)25)26-17(28)10-7-12-5-4-6-16(29-3)18(12)30-19(21)22/h4-11,19H,1-3H3,(H,26,28)/b10-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 430.37 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 43068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).