(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

C22H18ClFN6O2 — CID 46518828

IUPAC(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-n2cncn2)c(F)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-2-4-21(29-5-7-32-8-6-29)19(11-17)28-22(31)16(12-25)9-15-1-3-20(18(24)10-15)30-14-26-13-27-30/h1-4,9-11,13-14H,5-8H2,(H,28,31)/b16-9+
InChIKeyDJDLWSASXAFWTF-CXUHLZMHSA-N
MW452.88 g/mol
LogP3.44
Rot. Bonds5

About (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide

(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide (PubChem CID 46518828) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
PubChem CID46518828
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-n2cncn2)c(F)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C22H18ClFN6O2/c23-17-2-4-21(29-5-7-32-8-6-29)19(11-17)28-22(31)16(12-25)9-15-1-3-20(18(24)10-15)30-14-26-13-27-30/h1-4,9-11,13-14H,5-8H2,(H,28,31)/b16-9+
InChIKeyDJDLWSASXAFWTF-CXUHLZMHSA-N
XLogP3.44
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 18207006
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 74274310
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247473
2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 75900456
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 6183685
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 24819914
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354398
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(-n2cncn2)c(F)c1)C(=O)Nc1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is DJDLWSASXAFWTF-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-17-2-4-21(29-5-7-32-8-6-29)19(11-17)28-22(31)16(12-25)9-15-1-3-20(18(24)10-15)30-14-26-13-27-30/h1-4,9-11,13-14H,5-8H2,(H,28,31)/b16-9+.
What are the key properties of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide?
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 452.88 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 46518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).