(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide

C18H14Cl2F2N2O2 — CID 78841512

IUPAC(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)C(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14Cl2F2N2O2/c1-23-18(26)17(10-5-7-14(21)15(22)9-10)24-16(25)8-6-11-12(19)3-2-4-13(11)20/h2-9,17H,1H3,(H,23,26)(H,24,25)/b8-6+
InChIKeyCJWYCHOZHVQPEM-SOFGYWHQSA-N
MW399.22 g/mol
LogP3.89
Rot. Bonds5

About (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide

(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 78841512) has the molecular formula C18H14Cl2F2N2O2 and a molecular weight of 399.22 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
PubChem CID78841512
Molecular FormulaC18H14Cl2F2N2O2
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC Name(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)C(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C18H14Cl2F2N2O2/c1-23-18(26)17(10-5-7-14(21)15(22)9-10)24-16(25)8-6-11-12(19)3-2-4-13(11)20/h2-9,17H,1H3,(H,23,26)(H,24,25)/b8-6+
InChIKeyCJWYCHOZHVQPEM-SOFGYWHQSA-N
XLogP3.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841511
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 103597765
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841479
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
5-(2-chlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
CID 134051645
2-chloro-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55483282
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 51327918
2-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55501724
2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
CID 127264815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 78841512) is (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is CNC(=O)C(NC(=O)/C=C/c1c(Cl)cccc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is CJWYCHOZHVQPEM-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O2/c1-23-18(26)17(10-5-7-14(21)15(22)9-10)24-16(25)8-6-11-12(19)3-2-4-13(11)20/h2-9,17H,1H3,(H,23,26)(H,24,25)/b8-6+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 399.22 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 78841512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).