ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride

C21H21ClFN3O4 — CID 163326553

IUPACethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1.Cl
InChIInChI=1S/C21H20FN3O4.ClH/c1-2-29-21(27)17-12-15(4-6-19(17)25-7-9-28-10-8-25)24-20(26)16-5-3-14(13-23)11-18(16)22;/h3-6,11-12H,2,7-10H2,1H3,(H,24,26);1H
InChIKeyABTLQWMGAXLHEQ-UHFFFAOYSA-N
MW433.87 g/mol
LogP3.38
Rot. Bonds5

About ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride

ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride (PubChem CID 163326553) has the molecular formula C21H21ClFN3O4 and a molecular weight of 433.87 g/mol. Its IUPAC name is ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
PubChem CID163326553
Molecular FormulaC21H21ClFN3O4
Molecular Weight433.87 g/mol
Exact Mass433.12
IUPAC Nameethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1.Cl
InChIInChI=1S/C21H20FN3O4.ClH/c1-2-29-21(27)17-12-15(4-6-19(17)25-7-9-28-10-8-25)24-20(26)16-5-3-14(13-23)11-18(16)22;/h3-6,11-12H,2,7-10H2,1H3,(H,24,26);1H
InChIKeyABTLQWMGAXLHEQ-UHFFFAOYSA-N
XLogP3.38
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(4-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328776
ethyl 5-[(2-methoxybenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326534
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
ethyl 5-[(5-bromo-2-chlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4907817
propyl 5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 7328823
ethyl 5-[[2-(3,5-dimethylphenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
CID 7328773
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4909958
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
methyl 5-[(3-ethoxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 6463110

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride?
The IUPAC name of ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride (CID 163326553) is ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride?
The canonical SMILES for ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride is CCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1.Cl.
What is the InChIKey of ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride?
The InChIKey is ABTLQWMGAXLHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4.ClH/c1-2-29-21(27)17-12-15(4-6-19(17)25-7-9-28-10-8-25)24-20(26)16-5-3-14(13-23)11-18(16)22;/h3-6,11-12H,2,7-10H2,1H3,(H,24,26);1H.
What are the key properties of ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride?
ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride has a molecular weight of 433.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-cyano-2-fluorobenzoyl)amino]-2-morpholin-4-ylbenzoate;hydrochloride is sourced from PubChem (CID 163326553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).