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

C19H16F3N3O4 — CID 4509854

IUPACN-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(Cc1ccccc1)NC=CC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)17(26)9-10-23-16(11-13-5-2-1-3-6-13)18(27)24-14-7-4-8-15(12-14)25(28)29/h1-10,12,16,23H,11H2,(H,24,27)
InChIKeyUCQJYJVYJAPBKZ-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.38
Rot. Bonds8

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

N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide (PubChem CID 4509854) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
PubChem CID4509854
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC NameN-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(Cc1ccccc1)NC=CC(=O)C(F)(F)F
InChIInChI=1S/C19H16F3N3O4/c20-19(21,22)17(26)9-10-23-16(11-13-5-2-1-3-6-13)18(27)24-14-7-4-8-15(12-14)25(28)29/h1-10,12,16,23H,11H2,(H,24,27)
InChIKeyUCQJYJVYJAPBKZ-UHFFFAOYSA-N
XLogP3.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
N-naphthalen-2-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509851
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134581
N-(3-methyl-2-pyridinyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134522
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 46254122
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-nitrophenyl)-3-phenylpropanamide
CID 92661923
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294
(2S)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 100861637
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43890898
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide?
The IUPAC name of N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide (CID 4509854) is N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide?
The canonical SMILES for N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide is O=C(Nc1cccc([N+](=O)[O-])c1)C(Cc1ccccc1)NC=CC(=O)C(F)(F)F.
What is the InChIKey of N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide?
The InChIKey is UCQJYJVYJAPBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c20-19(21,22)17(26)9-10-23-16(11-13-5-2-1-3-6-13)18(27)24-14-7-4-8-15(12-14)25(28)29/h1-10,12,16,23H,11H2,(H,24,27).
What are the key properties of N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide?
N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide has a molecular weight of 407.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide is sourced from PubChem (CID 4509854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).