N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C21H18ClF2N3O3 — CID 74274310

IUPACN-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1OC(F)F)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C21H18ClF2N3O3/c22-16-5-6-18(27-7-9-29-10-8-27)17(12-16)26-20(28)15(13-25)11-14-3-1-2-4-19(14)30-21(23)24/h1-6,11-12,21H,7-10H2,(H,26,28)
InChIKeyQNDPNAZNKKNGNC-UHFFFAOYSA-N
MW433.84 g/mol
LogP4.32
Rot. Bonds6

About N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 74274310) has the molecular formula C21H18ClF2N3O3 and a molecular weight of 433.84 g/mol. Its IUPAC name is N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID74274310
Molecular FormulaC21H18ClF2N3O3
Molecular Weight433.84 g/mol
Exact Mass433.10
IUPAC NameN-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESN#CC(=Cc1ccccc1OC(F)F)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C21H18ClF2N3O3/c22-16-5-6-18(27-7-9-29-10-8-27)17(12-16)26-20(28)15(13-25)11-14-3-1-2-4-19(14)30-21(23)24/h1-6,11-12,21H,7-10H2,(H,26,28)
InChIKeyQNDPNAZNKKNGNC-UHFFFAOYSA-N
XLogP4.32
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 167794576
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597489
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247473
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 3654174
(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)-3-[2,4-bis(difluoromethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7948347
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-morpholin-4-ylprop-2-enamide
CID 108825445
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,4-dimorpholin-4-ylphenyl)prop-2-enamide
CID 16598411

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 74274310) is N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is N#CC(=Cc1ccccc1OC(F)F)C(=O)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is QNDPNAZNKKNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3/c22-16-5-6-18(27-7-9-29-10-8-27)17(12-16)26-20(28)15(13-25)11-14-3-1-2-4-19(14)30-21(23)24/h1-6,11-12,21H,7-10H2,(H,26,28).
What are the key properties of N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 433.84 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 74274310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).