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

C25H21F3N2O2 — CID 6134525

IUPAC3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)23(31)15-16-29-22(17-18-7-3-1-4-8-18)24(32)30-21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-16,22,29H,17H2,(H,30,32)/b16-15+
InChIKeyWQRUQICLNHTQQI-FOCLMDBBSA-N
MW438.45 g/mol
LogP5.14
Rot. Bonds8

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

3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide (PubChem CID 6134525) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide.

Molecular Properties

Compound Name3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
PubChem CID6134525
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
SMILESO=C(Nc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C25H21F3N2O2/c26-25(27,28)23(31)15-16-29-22(17-18-7-3-1-4-8-18)24(32)30-21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-16,22,29H,17H2,(H,30,32)/b16-15+
InChIKeyWQRUQICLNHTQQI-FOCLMDBBSA-N
XLogP5.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
N-naphthalen-2-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509851
N-(4-morpholin-4-ylphenyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134581
N-naphthalen-1-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509850
N-(3-nitrophenyl)-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509854
N-(3-methyl-2-pyridinyl)-3-phenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134522
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
3-phenyl-2-[[(Z)-4,4,4-trichloro-3-oxobut-1-enyl]amino]propanoic acid
CID 23247360
phenyl N-[(2S)-1-oxo-3-phenyl-1-(4-phenylanilino)propan-2-yl]carbamate
CID 126004333
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
3-methyl-N-[4-[2-[4-[[3-methyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanoyl]amino]phenyl]ethyl]phenyl]-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]butanamide
CID 6134894
(2S)-N-(4-fluorophenyl)-2-(iodoamino)-3-phenylpropanamide
CID 163435267

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The IUPAC name of 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide (CID 6134525) is 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide.
What is the SMILES notation for 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The canonical SMILES for 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide is O=C(Nc1ccc(-c2ccccc2)cc1)C(Cc1ccccc1)N/C=C/C(=O)C(F)(F)F.
What is the InChIKey of 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
The InChIKey is WQRUQICLNHTQQI-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c26-25(27,28)23(31)15-16-29-22(17-18-7-3-1-4-8-18)24(32)30-21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-16,22,29H,17H2,(H,30,32)/b16-15+.
What are the key properties of 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide?
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide has a molecular weight of 438.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide is sourced from PubChem (CID 6134525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).