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

C18H15BrF2N2O2 — CID 78841511

IUPAC(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)C(NC(=O)/C=C/c1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15BrF2N2O2/c1-22-18(25)17(12-6-8-14(20)15(21)10-12)23-16(24)9-7-11-4-2-3-5-13(11)19/h2-10,17H,1H3,(H,22,25)(H,23,24)/b9-7+
InChIKeyXARSVDBVDDXQAR-VQHVLOKHSA-N
MW409.23 g/mol
LogP3.34
Rot. Bonds5

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

(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 78841511) has the molecular formula C18H15BrF2N2O2 and a molecular weight of 409.23 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
PubChem CID78841511
Molecular FormulaC18H15BrF2N2O2
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
SMILESCNC(=O)C(NC(=O)/C=C/c1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15BrF2N2O2/c1-22-18(25)17(12-6-8-14(20)15(21)10-12)23-16(24)9-7-11-4-2-3-5-13(11)19/h2-10,17H,1H3,(H,22,25)(H,23,24)/b9-7+
InChIKeyXARSVDBVDDXQAR-VQHVLOKHSA-N
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.34
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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 103597765
(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841512
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841479
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
CID 127264815
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55790872
N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylbenzamide
CID 134051678

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide (CID 78841511) is (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is CNC(=O)C(NC(=O)/C=C/c1ccccc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is XARSVDBVDDXQAR-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15BrF2N2O2/c1-22-18(25)17(12-6-8-14(20)15(21)10-12)23-16(24)9-7-11-4-2-3-5-13(11)19/h2-10,17H,1H3,(H,22,25)(H,23,24)/b9-7+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 409.23 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 78841511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).