(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide

C20H16Cl2FN3O2 — CID 18275991

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-5-19(26-6-8-28-9-7-26)18(11-14)25-20(27)13(12-24)10-15-16(22)2-1-3-17(15)23/h1-5,10-11H,6-9H2,(H,25,27)/b13-10+
InChIKeyBYWZTWFEAHLMOO-JLHYYAGUSA-N
MW420.27 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide (PubChem CID 18275991) has the molecular formula C20H16Cl2FN3O2 and a molecular weight of 420.27 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
PubChem CID18275991
Molecular FormulaC20H16Cl2FN3O2
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C20H16Cl2FN3O2/c21-14-4-5-19(26-6-8-28-9-7-26)18(11-14)25-20(27)13(12-24)10-15-16(22)2-1-3-17(15)23/h1-5,10-11H,6-9H2,(H,25,27)/b13-10+
InChIKeyBYWZTWFEAHLMOO-JLHYYAGUSA-N
XLogP4.51
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.51
H-Bond Donors ≤ 51
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)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 18207006
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 74274310
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 46518828
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247473
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2688995
2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 75900456
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108860494

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide (CID 18275991) is (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1c(F)cccc1Cl)C(=O)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is BYWZTWFEAHLMOO-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2/c21-14-4-5-19(26-6-8-28-9-7-26)18(11-14)25-20(27)13(12-24)10-15-16(22)2-1-3-17(15)23/h1-5,10-11H,6-9H2,(H,25,27)/b13-10+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 420.27 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 18275991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).