(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C25H16BrF4N3O3 — CID 126387887

IUPAC(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16BrF4N3O3/c26-19-11-15(8-9-22(19)36-14-23(34)33-21-7-2-1-6-20(21)27)10-16(13-31)24(35)32-18-5-3-4-17(12-18)25(28,29)30/h1-12H,14H2,(H,32,35)(H,33,34)/b16-10+
InChIKeyUFXZLKMVSCMMAU-MHWRWJLKSA-N
MW562.32 g/mol
LogP6.17
Rot. Bonds7

About (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126387887) has the molecular formula C25H16BrF4N3O3 and a molecular weight of 562.32 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126387887
Molecular FormulaC25H16BrF4N3O3
Molecular Weight562.32 g/mol
Exact Mass561.03
IUPAC Name(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H16BrF4N3O3/c26-19-11-15(8-9-22(19)36-14-23(34)33-21-7-2-1-6-20(21)27)10-16(13-31)24(35)32-18-5-3-4-17(12-18)25(28,29)30/h1-12H,14H2,(H,32,35)(H,33,34)/b16-10+
InChIKeyUFXZLKMVSCMMAU-MHWRWJLKSA-N
XLogP6.17
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.32
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126388229
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126390390
(E)-3-[3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126046591
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011
N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 4267221
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126273595
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126387887) is (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UFXZLKMVSCMMAU-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H16BrF4N3O3/c26-19-11-15(8-9-22(19)36-14-23(34)33-21-7-2-1-6-20(21)27)10-16(13-31)24(35)32-18-5-3-4-17(12-18)25(28,29)30/h1-12H,14H2,(H,32,35)(H,33,34)/b16-10+.
What are the key properties of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 562.32 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126387887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).