N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide

C23H24F3N3O3 — CID 6134581

IUPACN-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)10-11-27-20(16-17-4-2-1-3-5-17)22(31)28-18-6-8-19(9-7-18)29-12-14-32-15-13-29/h1-11,20,27H,12-16H2,(H,28,31)/b11-10+
InChIKeyCRIMJCKDLNWZKB-ZHACJKMWSA-N
MW447.46 g/mol
LogP3.31
Rot. Bonds8

About N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide

N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide (PubChem CID 6134581) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
PubChem CID6134581
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC NameN-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)10-11-27-20(16-17-4-2-1-3-5-17)22(31)28-18-6-8-19(9-7-18)29-12-14-32-15-13-29/h1-11,20,27H,12-16H2,(H,28,31)/b11-10+
InChIKeyCRIMJCKDLNWZKB-ZHACJKMWSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,3-diphenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134355
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
N-naphthalen-2-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509851
N-(3-methyl-2-pyridinyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134522
2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 46878979
(2S)-N-(4-morpholin-4-ylphenyl)-2-(4-phenylanilino)propanamide
CID 7509574
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-phenylpropanamide
CID 110406324
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
2-methyl-3-[4-[(4-morpholin-4-ylbenzoyl)amino]phenyl]propanoic acid
CID 120541058
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(3-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 55978049
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide (CID 6134581) is N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide is O=C(Nc1ccc(N2CCOCC2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The InChIKey is CRIMJCKDLNWZKB-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)21(30)10-11-27-20(16-17-4-2-1-3-5-17)22(31)28-18-6-8-19(9-7-18)29-12-14-32-15-13-29/h1-11,20,27H,12-16H2,(H,28,31)/b11-10+.
What are the key properties of N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide has a molecular weight of 447.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide is sourced from PubChem (CID 6134581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).